N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

C22H25ClFN7O4S — CID 165395185

IUPACN-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCOc1nc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C22H25ClFN7O4S/c1-35-21-17(5-6-19(28-21)31-9-7-14(32)8-10-31)27-22-25-12-15(23)20(29-22)26-16-4-3-13(24)11-18(16)30-36(2,33)34/h3-6,11-12,14,30,32H,7-10H2,1-2H3,(H2,25,26,27,29)
InChIKeyIDJWMEWNTABZKP-UHFFFAOYSA-N
MW538.01 g/mol
LogP3.49
Rot. Bonds8

About N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide

N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (PubChem CID 165395185) has the molecular formula C22H25ClFN7O4S and a molecular weight of 538.01 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
PubChem CID165395185
Molecular FormulaC22H25ClFN7O4S
Molecular Weight538.01 g/mol
Exact Mass537.14
IUPAC NameN-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
SMILESCOc1nc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1
InChIInChI=1S/C22H25ClFN7O4S/c1-35-21-17(5-6-19(28-21)31-9-7-14(32)8-10-31)27-22-25-12-15(23)20(29-22)26-16-4-3-13(24)11-18(16)30-36(2,33)34/h3-6,11-12,14,30,32H,7-10H2,1-2H3,(H2,25,26,27,29)
InChIKeyIDJWMEWNTABZKP-UHFFFAOYSA-N
XLogP3.49
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.01
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[[5-bromo-2-[[2-methoxy-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395048
N-[2-[[5-chloro-2-[[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395245
5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
N-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
CID 165395046
N-[6-[[5-chloro-2-[[2-methoxy-6-(4-morpholin-2-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
CID 175493607
N-[6-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-cyclopropylmethanesulfonamide
CID 169278212
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-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
N-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
N-[6-[[5-chloro-2-[[2-methoxy-6-(2-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinolin-5-yl]methanesulfonamide
CID 175493563
N-[4-chloro-2-[[5-chloro-2-[5-chloro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395106

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide (CID 165395185) is N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is COc1nc(N2CCC(O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
The InChIKey is IDJWMEWNTABZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O4S/c1-35-21-17(5-6-19(28-21)31-9-7-14(32)8-10-31)27-22-25-12-15(23)20(29-22)26-16-4-3-13(24)11-18(16)30-36(2,33)34/h3-6,11-12,14,30,32H,7-10H2,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide has a molecular weight of 538.01 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[[6-(4-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 165395185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).