7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one

C27H32N6O — CID 164568655

IUPAC7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2C)nc1Nc1cccc2c1C(=O)CC2
InChIInChI=1S/C27H32N6O/c1-17-16-28-27(31-26(17)29-22-7-5-6-20-8-11-24(34)25(20)22)30-21-9-10-23(19(3)18(21)2)33-14-12-32(4)13-15-33/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyNKTBEIMPSKCUBK-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.77
Rot. Bonds5

About 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one

7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one (PubChem CID 164568655) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one
PubChem CID164568655
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2C)nc1Nc1cccc2c1C(=O)CC2
InChIInChI=1S/C27H32N6O/c1-17-16-28-27(31-26(17)29-22-7-5-6-20-8-11-24(34)25(20)22)30-21-9-10-23(19(3)18(21)2)33-14-12-32(4)13-15-33/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyNKTBEIMPSKCUBK-UHFFFAOYSA-N
XLogP4.77
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-N-(7-methyl-1H-indol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 16722996
2-ethyl-7-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]-3H-isoindol-1-one
CID 143003274
5-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122425999
5-methyl-2-N-(2,3,4,5-tetramethylphenyl)-4-N-(2,3,4-trimethylphenyl)pyrimidine-2,4-diamine
CID 89280057
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
CID 25122370
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
CID 162732620
2-N-tert-butyl-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;ethane
CID 143939192
N-[2-chloro-5-[[2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 130311600
4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
CID 59405589
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
N-[3-[[2-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 170657879

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one?
The IUPAC name of 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one (CID 164568655) is 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C)c2C)nc1Nc1cccc2c1C(=O)CC2.
What is the InChIKey of 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one?
The InChIKey is NKTBEIMPSKCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-17-16-28-27(31-26(17)29-22-7-5-6-20-8-11-24(34)25(20)22)30-21-9-10-23(19(3)18(21)2)33-14-12-32(4)13-15-33/h5-7,9-10,16H,8,11-15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one?
7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one has a molecular weight of 456.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[2,3-dimethyl-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroinden-1-one is sourced from PubChem (CID 164568655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).