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

C30H35ClN6O — CID 146306069

About 2-[(2S,6R)-4-[[3-[[5-chloro-4-(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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol (PubChem CID 146306069) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[[3-[[5-chloro-4-(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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol
• PubChem CID: 146306069
• Molecular Formula: C30H35ClN6O
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[(2S,6R)-4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol
• SMILES: C[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc(C3CC3)c2)C[C@H](C)N1CCO
• InChI: InChI=1S/C30H35ClN6O/c1-19-16-36(17-20(2)37(19)9-10-38)18-21-11-23(22-7-8-22)13-24(12-21)34-30-33-15-27(31)29(35-30)26-14-32-28-6-4-3-5-25(26)28/h3-6,11-15,19-20,22,32,38H,7-10,16-18H2,1-2H3,(H,33,34,35)/t19-,20+
• InChIKey: JQZRZTNPSNIJJV-BGYRXZFFSA-N
• XLogP: 5.79
• TPSA: 80.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	5.79
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-(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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol (CID 146306069) is 2-[(2S,6R)-4-[[3-[[5-chloro-4-(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-(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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol is C[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc(C3CC3)c2)C[C@H](C)N1CCO.

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

The InChIKey is JQZRZTNPSNIJJV-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-19-16-36(17-20(2)37(19)9-10-38)18-21-11-23(22-7-8-22)13-24(12-21)34-30-33-15-27(31)29(35-30)26-14-32-28-6-4-3-5-25(26)28/h3-6,11-15,19-20,22,32,38H,7-10,16-18H2,1-2H3,(H,33,34,35)/t19-,20+.

What are the key properties of 2-[(2S,6R)-4-[[3-[[5-chloro-4-(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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol has a molecular weight of 531.10 g/mol, XLogP of 5.79, 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-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol is sourced from PubChem (CID 146306069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).