1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C128H149F3N28O8 — CID 161051932

About 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 161051932) has the molecular formula C128H149F3N28O8 and a molecular weight of 2264.78 g/mol. Its IUPAC name is 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161051932
• Molecular Formula: C128H149F3N28O8
• Molecular Weight: 2264.78 g/mol
• Exact Mass: 2263.21
• IUPAC Name: 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C#CC.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)[C@H](C)CN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O2.C33H37N7O2.C33H39N7O2.C29H34F3N7O2/c1-5-31(41)40-19-23(2)39(20-26(40)18-34-3)32-28-15-17-38(30-14-8-11-24-10-6-7-13-27(24)30)21-29(28)35-33(36-32)42-22-25-12-9-16-37(25)4;1-4-9-31(41)40-19-18-39(21-26(40)20-34-2)32-28-15-17-38(30-14-7-11-24-10-5-6-13-27(24)30)22-29(28)35-33(36-32)42-23-25-12-8-16-37(25)3;1-4-31(41)40-19-18-39(21-26(40)20-34-2)32-28-15-17-38(30-14-9-11-24-10-5-6-13-27(24)30)22-29(28)35-33(36-32)42-23-25-12-7-8-16-37(25)3;1-4-26(40)39-15-14-38(17-21(39)16-33-2)27-22-11-13-37(25-10-6-5-9-23(25)29(30,31)32)18-24(22)34-28(35-27)41-19-20-8-7-12-36(20)3/h5-8,10-11,13-14,23,25-26H,1,9,12,15-22H2,2,4H3;5-7,10-11,13-14,25-26H,8,12,15-23H2,1,3H3;4-6,9-11,13-14,25-26H,1,7-8,12,15-23H2,3H3;4-6,9-10,20-21H,1,7-8,11-19H2,3H3/t23-,25+,26+;25-,26?;25-,26-;20-,21-/m1000/s1
• InChIKey: UCGCFMNIERBHIW-VXBJKIIMSA-N
• XLogP: 15.63
• TPSA: 277.60 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.78
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 161051932) is 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C#CC.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)[C@H](C)CN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UCGCFMNIERBHIW-VXBJKIIMSA-N. The full InChI is InChI=1S/C33H39N7O2.C33H37N7O2.C33H39N7O2.C29H34F3N7O2/c1-5-31(41)40-19-23(2)39(20-26(40)18-34-3)32-28-15-17-38(30-14-8-11-24-10-6-7-13-27(24)30)21-29(28)35-33(36-32)42-22-25-12-9-16-37(25)4;1-4-9-31(41)40-19-18-39(21-26(40)20-34-2)32-28-15-17-38(30-14-7-11-24-10-5-6-13-27(24)30)22-29(28)35-33(36-32)42-23-25-12-8-16-37(25)3;1-4-31(41)40-19-18-39(21-26(40)20-34-2)32-28-15-17-38(30-14-9-11-24-10-5-6-13-27(24)30)22-29(28)35-33(36-32)42-23-25-12-7-8-16-37(25)3;1-4-26(40)39-15-14-38(17-21(39)16-33-2)27-22-11-13-37(25-10-6-5-9-23(25)29(30,31)32)18-24(22)34-28(35-27)41-19-20-8-7-12-36(20)3/h5-8,10-11,13-14,23,25-26H,1,9,12,15-22H2,2,4H3;5-7,10-11,13-14,25-26H,8,12,15-23H2,1,3H3;4-6,9-11,13-14,25-26H,1,7-8,12,15-23H2,3H3;4-6,9-10,20-21H,1,7-8,11-19H2,3H3/t23-,25+,26+;25-,26?;25-,26-;20-,21-/m1000/s1.

What are the key properties of 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2264.78 g/mol, XLogP of 15.63, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-2-(isocyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-yn-1-one;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161051932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).