N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

C26H31ClN6O2S — CID 25073488

IUPACN-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cccc(CNS(=O)(=O)C5CC5)c4)n3)cc2)CC1
InChIInChI=1S/C26H31ClN6O2S/c1-33-13-11-20(12-14-33)19-5-7-21(8-6-19)31-26-28-17-24(27)25(32-26)30-22-4-2-3-18(15-22)16-29-36(34,35)23-9-10-23/h2-8,15,17,20,23,29H,9-14,16H2,1H3,(H2,28,30,31,32)
InChIKeyPFBFNALILHOZED-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.01
Rot. Bonds9

About N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (PubChem CID 25073488) has the molecular formula C26H31ClN6O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
PubChem CID25073488
Molecular FormulaC26H31ClN6O2S
Molecular Weight527.09 g/mol
Exact Mass526.19
IUPAC NameN-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cccc(CNS(=O)(=O)C5CC5)c4)n3)cc2)CC1
InChIInChI=1S/C26H31ClN6O2S/c1-33-13-11-20(12-14-33)19-5-7-21(8-6-19)31-26-28-17-24(27)25(32-26)30-22-4-2-3-18(15-22)16-29-36(34,35)23-9-10-23/h2-8,15,17,20,23,29H,9-14,16H2,1H3,(H2,28,30,31,32)
InChIKeyPFBFNALILHOZED-UHFFFAOYSA-N
XLogP5.01
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide with MolForge

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Related Compounds

4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58496226
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 147195868
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118889504
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
CID 159563386

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (CID 25073488) is N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is CN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4cccc(CNS(=O)(=O)C5CC5)c4)n3)cc2)CC1.
What is the InChIKey of N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is PFBFNALILHOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2S/c1-33-13-11-20(12-14-33)19-5-7-21(8-6-19)31-26-28-17-24(27)25(32-26)30-22-4-2-3-18(15-22)16-29-36(34,35)23-9-10-23/h2-8,15,17,20,23,29H,9-14,16H2,1H3,(H2,28,30,31,32).
What are the key properties of N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 527.09 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 25073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).