2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

C32H33N7O2 — CID 142725406

About 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 142725406) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
• PubChem CID: 142725406
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
• SMILES: COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(-n4c(C)ccc4C)cc3)n2)c1
• InChI: InChI=1S/C32H33N7O2/c1-20-14-25(16-27(15-20)41-5)31-28(19-38(37-31)13-12-33)29-17-30(34-18-23(4)40)36-32(35-29)24-8-10-26(11-9-24)39-21(2)6-7-22(39)3/h6-11,14-17,19,23,40H,13,18H2,1-5H3,(H,34,35,36)/t23-/m0/s1
• InChIKey: JDOBTMCMQPICAF-QHCPKHFHSA-N
• XLogP: 5.71
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 142725406) is 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3ccc(-n4c(C)ccc4C)cc3)n2)c1.

What is the InChIKey of 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?

The InChIKey is JDOBTMCMQPICAF-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-20-14-25(16-27(15-20)41-5)31-28(19-38(37-31)13-12-33)29-17-30(34-18-23(4)40)36-32(35-29)24-8-10-26(11-9-24)39-21(2)6-7-22(39)3/h6-11,14-17,19,23,40H,13,18H2,1-5H3,(H,34,35,36)/t23-/m0/s1.

What are the key properties of 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?

2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 547.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 142725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).