3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one

C31H31Cl2N7O — CID 6480868

About 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one (PubChem CID 6480868) has the molecular formula C31H31Cl2N7O and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one
• PubChem CID: 6480868
• Molecular Formula: C31H31Cl2N7O
• Molecular Weight: 588.54 g/mol
• Exact Mass: 587.20
• IUPAC Name: 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one
• SMILES: Cc1ccc2c(c1)C(Nc1ncc(Cc3ccc(Cl)cc3)c(N)n1)C(=O)N2CN1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C31H31Cl2N7O/c1-20-5-10-27-26(15-20)28(36-31-35-18-22(29(34)37-31)16-21-6-8-23(32)9-7-21)30(41)40(27)19-38-11-13-39(14-12-38)25-4-2-3-24(33)17-25/h2-10,15,17-18,28H,11-14,16,19H2,1H3,(H3,34,35,36,37)
• InChIKey: YEMKHSVBIYWHGU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 90.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one?

The IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one (CID 6480868) is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one.

What is the SMILES notation for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one?

The canonical SMILES for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one is Cc1ccc2c(c1)C(Nc1ncc(Cc3ccc(Cl)cc3)c(N)n1)C(=O)N2CN1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one?

The InChIKey is YEMKHSVBIYWHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O/c1-20-5-10-27-26(15-20)28(36-31-35-18-22(29(34)37-31)16-21-6-8-23(32)9-7-21)30(41)40(27)19-38-11-13-39(14-12-38)25-4-2-3-24(33)17-25/h2-10,15,17-18,28H,11-14,16,19H2,1H3,(H3,34,35,36,37).

What are the key properties of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one?

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one has a molecular weight of 588.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-3H-indol-2-one is sourced from PubChem (CID 6480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).