3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid

C30H33ClN6O4 — CID 118417648

About 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid

3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 118417648) has the molecular formula C30H33ClN6O4 and a molecular weight of 577.09 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 118417648
• Molecular Formula: C30H33ClN6O4
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.23
• IUPAC Name: 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)C1CCCN(C(=O)O)C1
• InChI: InChI=1S/C30H33ClN6O4/c1-30(2,3)41-29(40)37(21-7-6-14-36(18-21)28(38)39)17-19-10-12-20(13-11-19)34-27-33-16-24(31)26(35-27)23-15-32-25-9-5-4-8-22(23)25/h4-5,8-13,15-16,21,32H,6-7,14,17-18H2,1-3H3,(H,38,39)(H,33,34,35)
• InChIKey: MVBDFRCDHFHNDU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid (CID 118417648) is 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1)C1CCCN(C(=O)O)C1.

What is the InChIKey of 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is MVBDFRCDHFHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O4/c1-30(2,3)41-29(40)37(21-7-6-14-36(18-21)28(38)39)17-19-10-12-20(13-11-19)34-27-33-16-24(31)26(35-27)23-15-32-25-9-5-4-8-22(23)25/h4-5,8-13,15-16,21,32H,6-7,14,17-18H2,1-3H3,(H,38,39)(H,33,34,35).

What are the key properties of 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid?

3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 577.09 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118417648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).