2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane

C95H120F4N24O6S6 — CID 158277711

About 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane

2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane (PubChem CID 158277711) has the molecular formula C95H120F4N24O6S6 and a molecular weight of 1962.56 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane
• PubChem CID: 158277711
• Molecular Formula: C95H120F4N24O6S6
• Molecular Weight: 1962.56 g/mol
• Exact Mass: 1960.81
• IUPAC Name: 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ncc4ccccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cc(F)ccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cccc(C)c24)C3)C[C@@H]1CC#N.S.S.S.S.S.S
• InChI: InChI=1S/2C32H37FN8O2.C31H34F2N8O2.6H2S/c1-21-6-4-7-23-16-35-17-28(29(21)23)39-13-10-26-27(19-39)36-32(43-20-25-8-5-12-38(25)3)37-30(26)40-14-15-41(31(42)22(2)33)24(18-40)9-11-34;1-21(33)31(42)41-16-15-40(18-24(41)10-12-34)30-27-11-14-39(29-22(2)35-17-23-7-4-5-9-26(23)29)19-28(27)36-32(37-30)43-20-25-8-6-13-38(25)3;1-20(32)30(42)41-13-12-40(17-23(41)7-9-34)29-26-8-11-39(28-16-35-15-21-14-22(33)5-6-25(21)28)18-27(26)36-31(37-29)43-19-24-4-3-10-38(24)2;;;;;;/h4,6-7,16-17,24-25H,2,5,8-10,12-15,18-20H2,1,3H3;4-5,7,9,17,24-25H,1,6,8,10-11,13-16,18-20H2,2-3H3;5-6,14-16,23-24H,1,3-4,7-8,10-13,17-19H2,2H3;6*1H2/t2*24-,25-;23-,24-;;;;;;/m000....../s1
• InChIKey: GJUWIJLCIBTZBS-NATTWHKESA-N
• XLogP: 11.86
• TPSA: 305.16 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.56
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane?

The IUPAC name of 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane (CID 158277711) is 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane.

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

The canonical SMILES for 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ncc4ccccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cc(F)ccc24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cccc(C)c24)C3)C[C@@H]1CC#N.S.S.S.S.S.S.

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

The InChIKey is GJUWIJLCIBTZBS-NATTWHKESA-N. The full InChI is InChI=1S/2C32H37FN8O2.C31H34F2N8O2.6H2S/c1-21-6-4-7-23-16-35-17-28(29(21)23)39-13-10-26-27(19-39)36-32(43-20-25-8-5-12-38(25)3)37-30(26)40-14-15-41(31(42)22(2)33)24(18-40)9-11-34;1-21(33)31(42)41-16-15-40(18-24(41)10-12-34)30-27-11-14-39(29-22(2)35-17-23-7-4-5-9-26(23)29)19-28(27)36-32(37-30)43-20-25-8-6-13-38(25)3;1-20(32)30(42)41-13-12-40(17-23(41)7-9-34)29-26-8-11-39(28-16-35-15-21-14-22(33)5-6-25(21)28)18-27(26)36-31(37-29)43-19-24-4-3-10-38(24)2;;;;;;/h4,6-7,16-17,24-25H,2,5,8-10,12-15,18-20H2,1,3H3;4-5,7,9,17,24-25H,1,6,8,10-11,13-16,18-20H2,2-3H3;5-6,14-16,23-24H,1,3-4,7-8,10-13,17-19H2,2H3;6*1H2/t2*24-,25-;23-,24-;;;;;;/m000....../s1.

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

2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane has a molecular weight of 1962.56 g/mol, XLogP of 11.86, 21 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(7-fluoroisoquinolin-4-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-[7-(3-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(5-methylisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile;sulfane is sourced from PubChem (CID 158277711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).