2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H30ClN7O2S — CID 167140436

About 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167140436) has the molecular formula C30H30ClN7O2S and a molecular weight of 588.14 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167140436
• Molecular Formula: C30H30ClN7O2S
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5sccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C30H30ClN7O2S/c1-3-26(39)38-14-13-37(17-19(38)9-11-32)29-23-16-24(31)27(22-7-4-8-25-21(22)10-15-41-25)33-28(23)34-30(35-29)40-18-20-6-5-12-36(20)2/h3-4,7-8,10,15-16,19-20H,1,5-6,9,12-14,17-18H2,2H3/t19-,20-/m0/s1
• InChIKey: WDLGKTSVABBZHR-PMACEKPBSA-N
• XLogP: 5.15
• TPSA: 98.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167140436) is 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cccc5sccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WDLGKTSVABBZHR-PMACEKPBSA-N. The full InChI is InChI=1S/C30H30ClN7O2S/c1-3-26(39)38-14-13-37(17-19(38)9-11-32)29-23-16-24(31)27(22-7-4-8-25-21(22)10-15-41-25)33-28(23)34-30(35-29)40-18-20-6-5-12-36(20)2/h3-4,7-8,10,15-16,19-20H,1,5-6,9,12-14,17-18H2,2H3/t19-,20-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 588.14 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167140436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).