2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C104H116ClF3N22O7 — CID 165101525

About 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 165101525) has the molecular formula C104H116ClF3N22O7 and a molecular weight of 1878.67 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 165101525
• Molecular Formula: C104H116ClF3N22O7
• Molecular Weight: 1878.67 g/mol
• Exact Mass: 1876.90
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccnc(Cl)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3Cc3ccccc3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C39H42FN7O2.C34H40FN7O3.C31H34ClFN8O2/c1-27-9-6-12-30-13-7-15-35(36(27)30)45-20-17-33-34(25-45)42-39(49-26-32-14-8-19-44(32)23-29-10-4-3-5-11-29)43-37(33)46-21-22-47(38(48)28(2)40)31(24-46)16-18-41;1-23-6-3-7-25-8-4-10-30(31(23)25)40-15-12-28-29(21-40)37-34(45-22-27-9-5-14-39(27)18-19-43)38-32(28)41-16-17-42(33(44)24(2)35)26(20-41)11-13-36;1-20(33)30(42)41-16-15-40(17-22(41)8-11-34)29-24-10-14-39(26-7-3-5-21-9-12-35-28(32)27(21)26)18-25(24)36-31(37-29)43-19-23-6-4-13-38(23)2/h3-7,9-13,15,31-32H,2,8,14,16-17,19-26H2,1H3;3-4,6-8,10,26-27,43H,2,5,9,11-12,14-22H2,1H3;3,5,7,9,12,22-23H,1,4,6,8,10,13-19H2,2H3/t31-,32-;26-,27-;22-,23-/m000/s1
• InChIKey: YKGWPIXSUASJJY-HGNBMDGFSA-N
• XLogP: 13.84
• TPSA: 299.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.67
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 165101525) is 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccnc(Cl)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCO)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3Cc3ccccc3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is YKGWPIXSUASJJY-HGNBMDGFSA-N. The full InChI is InChI=1S/C39H42FN7O2.C34H40FN7O3.C31H34ClFN8O2/c1-27-9-6-12-30-13-7-15-35(36(27)30)45-20-17-33-34(25-45)42-39(49-26-32-14-8-19-44(32)23-29-10-4-3-5-11-29)43-37(33)46-21-22-47(38(48)28(2)40)31(24-46)16-18-41;1-23-6-3-7-25-8-4-10-30(31(23)25)40-15-12-28-29(21-40)37-34(45-22-27-9-5-14-39(27)18-19-43)38-32(28)41-16-17-42(33(44)24(2)35)26(20-41)11-13-36;1-20(33)30(42)41-16-15-40(17-22(41)8-11-34)29-24-10-14-39(26-7-3-5-21-9-12-35-28(32)27(21)26)18-25(24)36-31(37-29)43-19-23-6-4-13-38(23)2/h3-7,9-13,15,31-32H,2,8,14,16-17,19-26H2,1H3;3-4,6-8,10,26-27,43H,2,5,9,11-12,14-22H2,1H3;3,5,7,9,12,22-23H,1,4,6,8,10,13-19H2,2H3/t31-,32-;26-,27-;22-,23-/m000/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 1878.67 g/mol, XLogP of 13.84, 25 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(1-chloroisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165101525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).