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

C97H111BrClF3N24O6 — CID 164968559

About 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-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)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 164968559) has the molecular formula C97H111BrClF3N24O6 and a molecular weight of 1881.47 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 164968559
• Molecular Formula: C97H111BrClF3N24O6
• Molecular Weight: 1881.47 g/mol
• Exact Mass: 1878.79
• IUPAC Name: 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccnc(C)c24)C3)C[C@@H]1CC#N.C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)C[C@@H]1CC#N.C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4cccc(Br)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H39FN8O2.C32H36BrFN8O2.C32H36ClFN8O2/c1-22(34)18-30(43)42-17-16-41(19-25(42)9-12-35)32-27-11-15-40(29-8-4-6-24-10-13-36-23(2)31(24)29)20-28(27)37-33(38-32)44-21-26-7-5-14-39(26)3;1-21(34)17-28(43)42-16-15-41(18-23(42)8-11-35)30-25-10-14-40(31-29-22(9-12-36-31)5-3-7-26(29)33)19-27(25)37-32(38-30)44-20-24-6-4-13-39(24)2;1-21(34)15-29(43)42-14-13-41(18-23(42)8-10-35)31-25-9-12-40(28-17-36-16-22-5-3-7-26(33)30(22)28)19-27(25)37-32(38-31)44-20-24-6-4-11-39(24)2/h4,6,8,10,13,25-26H,1,5,7,9,11,14-21H2,2-3H3;3,5,7,9,12,23-24H,1,4,6,8,10,13-20H2,2H3;3,5,7,16-17,23-24H,1,4,6,8-9,11-15,18-20H2,2H3/t25-,26-;2*23-,24-/m000/s1
• InChIKey: CUPOBBLQYNJLMF-WZLNOCBBSA-N
• XLogP: 13.32
• TPSA: 305.16 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.47
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 164968559) is 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccnc(C)c24)C3)C[C@@H]1CC#N.C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)C[C@@H]1CC#N.C=C(F)CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4cccc(Br)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is CUPOBBLQYNJLMF-WZLNOCBBSA-N. The full InChI is InChI=1S/C33H39FN8O2.C32H36BrFN8O2.C32H36ClFN8O2/c1-22(34)18-30(43)42-17-16-41(19-25(42)9-12-35)32-27-11-15-40(29-8-4-6-24-10-13-36-23(2)31(24)29)20-28(27)37-33(38-32)44-21-26-7-5-14-39(26)3;1-21(34)17-28(43)42-16-15-41(18-23(42)8-11-35)30-25-10-14-40(31-29-22(9-12-36-31)5-3-7-26(29)33)19-27(25)37-32(38-30)44-20-24-6-4-13-39(24)2;1-21(34)15-29(43)42-14-13-41(18-23(42)8-10-35)31-25-9-12-40(28-17-36-16-22-5-3-7-26(33)30(22)28)19-27(25)37-32(38-31)44-20-24-6-4-11-39(24)2/h4,6,8,10,13,25-26H,1,5,7,9,11,14-21H2,2-3H3;3,5,7,9,12,23-24H,1,4,6,8,10,13-20H2,2H3;3,5,7,16-17,23-24H,1,4,6,8-9,11-15,18-20H2,2H3/t25-,26-;2*23-,24-/m000/s1.

What are the key properties of 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-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)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 1881.47 g/mol, XLogP of 13.32, 24 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(3-fluorobut-3-enoyl)piperazin-2-yl]acetonitrile;2-[(2S)-1-(3-fluorobut-3-enoyl)-4-[7-(1-methylisoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164968559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).