4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide

C27H34ClN7O4S — CID 45482618

IUPAC4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)N(C)C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C27H34ClN7O4S/c1-5-16-40(37,38)24-9-7-6-8-22(24)30-25-20(28)18-29-26(32-25)31-21-11-10-19(17-23(21)39-4)34-12-14-35(15-13-34)27(36)33(2)3/h6-11,17-18H,5,12-16H2,1-4H3,(H2,29,30,31,32)
InChIKeyGHKKHZCLBRRQON-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.61
Rot. Bonds9

About 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide

4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 45482618) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID45482618
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC Name4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)N(C)C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C27H34ClN7O4S/c1-5-16-40(37,38)24-9-7-6-8-22(24)30-25-20(28)18-29-26(32-25)31-21-11-10-19(17-23(21)39-4)34-12-14-35(15-13-34)27(36)33(2)3/h6-11,17-18H,5,12-16H2,1-4H3,(H2,29,30,31,32)
InChIKeyGHKKHZCLBRRQON-UHFFFAOYSA-N
XLogP4.61
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine
CID 16038120
example 10 [CN110740999A]
CID 142497307
5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-((4-methylpiperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)phenyl)pyrimidine-2,4-diamine
CID 134612705
Alk-IN-12
CID 56966833
5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 68156947
5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 68165328
1-[4-[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 68165399
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
CID 129281592
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 129281614
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281620
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 129281623
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enamide
CID 129281909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide (CID 45482618) is 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)N(C)C)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is GHKKHZCLBRRQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-5-16-40(37,38)24-9-7-6-8-22(24)30-25-20(28)18-29-26(32-25)31-21-11-10-19(17-23(21)39-4)34-12-14-35(15-13-34)27(36)33(2)3/h6-11,17-18H,5,12-16H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 588.13 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 45482618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).