2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol

C31H37ClN6O — CID 146306080

About 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol

2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol (PubChem CID 146306080) has the molecular formula C31H37ClN6O and a molecular weight of 545.13 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol
• PubChem CID: 146306080
• Molecular Formula: C31H37ClN6O
• Molecular Weight: 545.13 g/mol
• Exact Mass: 544.27
• IUPAC Name: 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol
• SMILES: Cc1ccc2c(-c3nc(Nc4cc(CN5C[C@@H](C)N(CCO)[C@@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
• InChI: InChI=1S/C31H37ClN6O/c1-19-4-7-26-27(14-33-29(26)10-19)30-28(32)15-34-31(36-30)35-25-12-22(11-24(13-25)23-5-6-23)18-37-16-20(2)38(8-9-39)21(3)17-37/h4,7,10-15,20-21,23,33,39H,5-6,8-9,16-18H2,1-3H3,(H,34,35,36)/t20-,21+
• InChIKey: WMFRVZTYALPKJC-OYRHEFFESA-N
• XLogP: 6.09
• TPSA: 80.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol?

The IUPAC name of 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol (CID 146306080) is 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol.

What is the SMILES notation for 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol?

The canonical SMILES for 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol is Cc1ccc2c(-c3nc(Nc4cc(CN5C[C@@H](C)N(CCO)[C@@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1.

What is the InChIKey of 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol?

The InChIKey is WMFRVZTYALPKJC-OYRHEFFESA-N. The full InChI is InChI=1S/C31H37ClN6O/c1-19-4-7-26-27(14-33-29(26)10-19)30-28(32)15-34-31(36-30)35-25-12-22(11-24(13-25)23-5-6-23)18-37-16-20(2)38(8-9-39)21(3)17-37/h4,7,10-15,20-21,23,33,39H,5-6,8-9,16-18H2,1-3H3,(H,34,35,36)/t20-,21+.

What are the key properties of 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol?

2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol has a molecular weight of 545.13 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol is sourced from PubChem (CID 146306080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).