1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one

C27H33ClN8O2 — CID 155457111

IUPAC1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2N2CCCCC2=O)n1
InChIInChI=1S/C27H33ClN8O2/c1-18-15-21(23(38-3)16-22(18)35-13-11-34(2)12-14-35)32-27-30-17-19(28)25(33-27)31-20-7-6-9-29-26(20)36-10-5-4-8-24(36)37/h6-7,9,15-17H,4-5,8,10-14H2,1-3H3,(H2,30,31,32,33)
InChIKeyHLOCUOBWGAMORY-UHFFFAOYSA-N
MW537.07 g/mol
LogP4.60
Rot. Bonds7

About 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one

1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one (PubChem CID 155457111) has the molecular formula C27H33ClN8O2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
PubChem CID155457111
Molecular FormulaC27H33ClN8O2
Molecular Weight537.07 g/mol
Exact Mass536.24
IUPAC Name1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2N2CCCCC2=O)n1
InChIInChI=1S/C27H33ClN8O2/c1-18-15-21(23(38-3)16-22(18)35-13-11-34(2)12-14-35)32-27-30-17-19(28)25(33-27)31-20-7-6-9-29-26(20)36-10-5-4-8-24(36)37/h6-7,9,15-17H,4-5,8,10-14H2,1-3H3,(H2,30,31,32,33)
InChIKeyHLOCUOBWGAMORY-UHFFFAOYSA-N
XLogP4.60
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.07
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-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-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374
5-chloro-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167706400
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
N-[4,5-dichloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395029
N-[4-chloro-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547398
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278050
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
5-chloro-4-N-(7-dimethylphosphoryl-1-methylindazol-6-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
CID 146624519
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[4-methoxy-2-(methylsulfonylmethyl)phenyl]pyrimidine-2,4-diamine
CID 167659446
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
CID 165394517
N-[5-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1-benzofuran-6-yl]methanesulfonamide
CID 171491242

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one?
The IUPAC name of 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one (CID 155457111) is 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2cccnc2N2CCCCC2=O)n1.
What is the InChIKey of 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one?
The InChIKey is HLOCUOBWGAMORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O2/c1-18-15-21(23(38-3)16-22(18)35-13-11-34(2)12-14-35)32-27-30-17-19(28)25(33-27)31-20-7-6-9-29-26(20)36-10-5-4-8-24(36)37/h6-7,9,15-17H,4-5,8,10-14H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one?
1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one has a molecular weight of 537.07 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 155457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).