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

C31H32ClN7O — CID 6480869

IUPAC3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
SMILESCc1ccc2c(c1)C(Nc1ncc(Cc3ccc(Cl)cc3)c(N)n1)C(=O)N2CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H32ClN7O/c1-21-7-12-27-26(17-21)28(35-31-34-19-23(29(33)36-31)18-22-8-10-24(32)11-9-22)30(40)39(27)20-37-13-15-38(16-14-37)25-5-3-2-4-6-25/h2-12,17,19,28H,13-16,18,20H2,1H3,(H3,33,34,35,36)
InChIKeyHIXHCDBVLBZEPK-UHFFFAOYSA-N
MW554.10 g/mol
LogP4.89
Rot. Bonds7

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

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one (PubChem CID 6480869) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
PubChem CID6480869
Molecular FormulaC31H32ClN7O
Molecular Weight554.10 g/mol
Exact Mass553.24
IUPAC Name3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
SMILESCc1ccc2c(c1)C(Nc1ncc(Cc3ccc(Cl)cc3)c(N)n1)C(=O)N2CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C31H32ClN7O/c1-21-7-12-27-26(17-21)28(35-31-34-19-23(29(33)36-31)18-22-8-10-24(32)11-9-22)30(40)39(27)20-37-13-15-38(16-14-37)25-5-3-2-4-6-25/h2-12,17,19,28H,13-16,18,20H2,1H3,(H3,33,34,35,36)
InChIKeyHIXHCDBVLBZEPK-UHFFFAOYSA-N
XLogP4.89
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one
CID 6480873
(3E)-3-[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one
CID 156963633
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-methylindol-2-one
CID 11820726
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
CID 114843841
1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-3,3-diphenylpyrrolidine-2,5-dione
CID 71531907
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128
1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 2575629
6-chloro-1-[3-(dimethylamino)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione
CID 90675097
1-[(4,6-dichloro-3-pyridinyl)methyl]-4-phenylpiperazine
CID 116518761

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The IUPAC name of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one (CID 6480869) is 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one.
What is the SMILES notation for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The canonical SMILES for 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one is Cc1ccc2c(c1)C(Nc1ncc(Cc3ccc(Cl)cc3)c(N)n1)C(=O)N2CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
The InChIKey is HIXHCDBVLBZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O/c1-21-7-12-27-26(17-21)28(35-31-34-19-23(29(33)36-31)18-22-8-10-24(32)11-9-22)30(40)39(27)20-37-13-15-38(16-14-37)25-5-3-2-4-6-25/h2-12,17,19,28H,13-16,18,20H2,1H3,(H3,33,34,35,36).
What are the key properties of 3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one?
3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one has a molecular weight of 554.10 g/mol, XLogP of 4.89, 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]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-indol-2-one is sourced from PubChem (CID 6480869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).