2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile

C30H33ClN6O2 — CID 158389804

About 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile

2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile (PubChem CID 158389804) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile
• PubChem CID: 158389804
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile
• SMILES: COc1cc(C2CCN(CC#N)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C30H33ClN6O2/c1-30(2)27-20(5-4-6-25(27)34-28(30)38)7-9-23-22(31)18-33-29(35-23)36-24-10-8-21(17-26(24)39-3)19-11-14-37(15-12-19)16-13-32/h4-6,8,10,17-19H,7,9,11-12,14-16H2,1-3H3,(H,34,38)(H,33,35,36)
• InChIKey: GWUUTTHICHKEOA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile (CID 158389804) is 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile is COc1cc(C2CCN(CC#N)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile?

The InChIKey is GWUUTTHICHKEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-30(2)27-20(5-4-6-25(27)34-28(30)38)7-9-23-22(31)18-33-29(35-23)36-24-10-8-21(17-26(24)39-3)19-11-14-37(15-12-19)16-13-32/h4-6,8,10,17-19H,7,9,11-12,14-16H2,1-3H3,(H,34,38)(H,33,35,36).

What are the key properties of 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile?

2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile has a molecular weight of 545.09 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 158389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).