2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C56H64ClF3N14O4 — CID 146531049

About 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146531049) has the molecular formula C56H64ClF3N14O4 and a molecular weight of 1089.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146531049
• Molecular Formula: C56H64ClF3N14O4
• Molecular Weight: 1089.67 g/mol
• Exact Mass: 1088.49
• IUPAC Name: 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cccc(F)c5Cl)C6)N(C)C4)c(F)c2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C56H64ClF3N14O4/c1-5-48(75)73-25-23-71(29-36(73)14-18-61)53-41-16-21-69(46-11-7-10-43(58)50(46)57)31-44(41)63-56(66-53)78-34-39-27-35(28-68(39)4)40-12-13-47(52(60)51(40)59)70-22-17-42-45(32-70)64-55(77-33-38-9-8-20-67(38)3)65-54(42)72-24-26-74(49(76)6-2)37(30-72)15-19-62/h5-7,10-13,35-39H,1-2,8-9,14-17,20-34H2,3-4H3/t35?,36-,37-,38-,39-/m0/s1
• InChIKey: CBWQMWIWNNYZIQ-XGOUQUHPSA-N
• XLogP: 6.04
• TPSA: 177.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146531049) is 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cccc(F)c5Cl)C6)N(C)C4)c(F)c2F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CBWQMWIWNNYZIQ-XGOUQUHPSA-N. The full InChI is InChI=1S/C56H64ClF3N14O4/c1-5-48(75)73-25-23-71(29-36(73)14-18-61)53-41-16-21-69(46-11-7-10-43(58)50(46)57)31-44(41)63-56(66-53)78-34-39-27-35(28-68(39)4)40-12-13-47(52(60)51(40)59)70-22-17-42-45(32-70)64-55(77-33-38-9-8-20-67(38)3)65-54(42)72-24-26-74(49(76)6-2)37(30-72)15-19-62/h5-7,10-13,35-39H,1-2,8-9,14-17,20-34H2,3-4H3/t35?,36-,37-,38-,39-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1089.67 g/mol, XLogP of 6.04, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(2-chloro-3-fluorophenyl)-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-difluorophenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).