1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

C107H127F6N13O13S4 — CID 157235839

About 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 157235839) has the molecular formula C107H127F6N13O13S4 and a molecular weight of 2045.53 g/mol. Its IUPAC name is 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 157235839
• Molecular Formula: C107H127F6N13O13S4
• Molecular Weight: 2045.53 g/mol
• Exact Mass: 2043.85
• IUPAC Name: 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C.C.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39N7O2.C31H38N6O.C12H11F3O3S.C12H9F3O3S.C11H12O.C6H6O3.2CH4.2H2S/c1-5-31(41)40-17-16-39(20-26(40)19-34-3)32-27-13-15-38(30-10-6-8-24-12-11-23(2)18-28(24)30)21-29(27)35-33(36-32)42-22-25-9-7-14-37(25)4;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;2*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;;;;/h5-6,8,10-12,18,25-26H,1,7,9,13-17,19-22H2,2,4H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;2*1H4;2*1H2/t25-,26?;23?,25-;;;;;;;;/m00......../s1
• InChIKey: AUPWPVVMCRZPFB-KRRUQGCISA-N
• XLogP: 20.17
• TPSA: 265.67 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.53
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (CID 157235839) is 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is C.C.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is AUPWPVVMCRZPFB-KRRUQGCISA-N. The full InChI is InChI=1S/C33H39N7O2.C31H38N6O.C12H11F3O3S.C12H9F3O3S.C11H12O.C6H6O3.2CH4.2H2S/c1-5-31(41)40-17-16-39(20-26(40)19-34-3)32-27-13-15-38(30-10-6-8-24-12-11-23(2)18-28(24)30)21-29(27)35-33(36-32)42-22-25-9-7-14-37(25)4;1-22-11-12-24-8-4-10-29(27(24)17-22)36-16-13-26-28(20-36)33-31(38-21-25-9-6-14-35(25)3)34-30(26)37-15-5-7-23(19-37)18-32-2;2*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;;;;/h5-6,8,10-12,18,25-26H,1,7,9,13-17,19-22H2,2,4H3;4,8,10-12,17,23,25H,5-7,9,13-16,18-21H2,1,3H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;2*1H4;2*1H2/t25-,26?;23?,25-;;;;;;;;/m00......../s1.

What are the key properties of 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2045.53 g/mol, XLogP of 20.17, 19 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(isocyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;methane;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 157235839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).