2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane

C96H125ClF3N21O6S2 — CID 163589687

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane (PubChem CID 163589687) has the molecular formula C96H125ClF3N21O6S2 and a molecular weight of 1825.78 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane
• PubChem CID: 163589687
• Molecular Formula: C96H125ClF3N21O6S2
• Molecular Weight: 1825.78 g/mol
• Exact Mass: 1823.92
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane
• SMILES: C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.S.S
• InChI: InChI=1S/C33H37ClFN7O2.2C31H40FN7O2.CH4.2H2S/c1-4-29(43)42-16-15-41(18-23(42)11-13-36)31-25-12-14-40(28-10-6-8-22-7-5-9-26(34)30(22)28)19-27(25)37-32(38-31)44-20-24-17-33(2,35)21-39(24)3;2*1-6-27(40)37-11-13-38(14-12-37)29-24-8-10-39(28-21(3)20(2)15-25-23(28)7-9-33-25)17-26(24)34-30(35-29)41-18-22-16-31(4,32)19-36(22)5;;;/h4-10,23-24H,1,11-12,14-21H2,2-3H3;2*6-7,9,15,22,33H,1,8,10-14,16-19H2,2-5H3;1H4;2*1H2/t23-,24-,33?;2*22-,31?;;;/m000.../s1
• InChIKey: GOMHZWCXIUYZMH-CVACJGRLSA-N
• XLogP: 13.20
• TPSA: 250.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.78
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane (CID 163589687) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane is C.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.S.S.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane?

The InChIKey is GOMHZWCXIUYZMH-CVACJGRLSA-N. The full InChI is InChI=1S/C33H37ClFN7O2.2C31H40FN7O2.CH4.2H2S/c1-4-29(43)42-16-15-41(18-23(42)11-13-36)31-25-12-14-40(28-10-6-8-22-7-5-9-26(34)30(22)28)19-27(25)37-32(38-31)44-20-24-17-33(2,35)21-39(24)3;2*1-6-27(40)37-11-13-38(14-12-37)29-24-8-10-39(28-21(3)20(2)15-25-23(28)7-9-33-25)17-26(24)34-30(35-29)41-18-22-16-31(4,32)19-36(22)5;;;/h4-10,23-24H,1,11-12,14-21H2,2-3H3;2*6-7,9,15,22,33H,1,8,10-14,16-19H2,2-5H3;1H4;2*1H2/t23-,24-,33?;2*22-,31?;;;/m000.../s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane has a molecular weight of 1825.78 g/mol, XLogP of 13.20, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;bis(1-[4-[7-(5,6-dimethyl-1H-indol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one);methane;sulfane is sourced from PubChem (CID 163589687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).