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

C28H38ClN9O5S2 — CID 165395046

IUPACN-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C28H38ClN9O5S2/c1-35-15-17-36(18-16-35)20-11-13-37(14-12-20)25-10-9-23(27(32-25)43-2)31-28-30-19-21(29)26(33-28)38(45(4,41)42)24-8-6-5-7-22(24)34-44(3,39)40/h5-10,19-20,34H,11-18H2,1-4H3,(H,30,31,33)
InChIKeyAKZDKIAJGUKJSI-UHFFFAOYSA-N
MW680.26 g/mol
LogP2.96
Rot. Bonds10

About 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

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 (PubChem CID 165395046) has the molecular formula C28H38ClN9O5S2 and a molecular weight of 680.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
PubChem CID165395046
Molecular FormulaC28H38ClN9O5S2
Molecular Weight680.26 g/mol
Exact Mass679.21
IUPAC NameN-[2-[[5-chloro-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
SMILESCOc1nc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1
InChIInChI=1S/C28H38ClN9O5S2/c1-35-15-17-36(18-16-35)20-11-13-37(14-12-20)25-10-9-23(27(32-25)43-2)31-28-30-19-21(29)26(33-28)38(45(4,41)42)24-8-6-5-7-22(24)34-44(3,39)40/h5-10,19-20,34H,11-18H2,1-4H3,(H,30,31,33)
InChIKeyAKZDKIAJGUKJSI-UHFFFAOYSA-N
XLogP2.96
TPSA153.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.26
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-methylsulfonylamino]phenyl]methanesulfonamide
CID 165395069
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
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-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-hydroxypiperidin-1-yl)-2-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395185
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
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
N-[6-[[5-bromo-2-[[2-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-ethylmethanesulfonamide
CID 169278082
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
5-bromo-N-[6-(4-cyclopropylpiperazin-1-yl)-2-methoxy-3-pyridinyl]pyrimidin-2-amine
CID 175789064
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-[5-chloro-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N(c2ccccc2NS(C)(=O)=O)S(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is AKZDKIAJGUKJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN9O5S2/c1-35-15-17-36(18-16-35)20-11-13-37(14-12-20)25-10-9-23(27(32-25)43-2)31-28-30-19-21(29)26(33-28)38(45(4,41)42)24-8-6-5-7-22(24)34-44(3,39)40/h5-10,19-20,34H,11-18H2,1-4H3,(H,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 680.26 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).