N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C27H29ClN8O4S — CID 155755270

IUPACN-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CC3(COC3)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H29ClN8O4S/c1-35-12-17(10-30-35)18-8-22(24(39-2)9-23(18)36-13-27(14-36)15-40-16-27)32-26-29-11-19(28)25(33-26)31-20-6-4-5-7-21(20)34-41(3,37)38/h4-12,34H,13-16H2,1-3H3,(H2,29,31,32,33)
InChIKeyYQLBPTMCEYCELB-UHFFFAOYSA-N
MW597.10 g/mol
LogP4.23
Rot. Bonds9

About N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 155755270) has the molecular formula C27H29ClN8O4S and a molecular weight of 597.10 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID155755270
Molecular FormulaC27H29ClN8O4S
Molecular Weight597.10 g/mol
Exact Mass596.17
IUPAC NameN-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(N2CC3(COC3)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C27H29ClN8O4S/c1-35-12-17(10-30-35)18-8-22(24(39-2)9-23(18)36-13-27(14-36)15-40-16-27)32-26-29-11-19(28)25(33-26)31-20-6-4-5-7-21(20)34-41(3,37)38/h4-12,34H,13-16H2,1-3H3,(H2,29,31,32,33)
InChIKeyYQLBPTMCEYCELB-UHFFFAOYSA-N
XLogP4.23
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.10
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
2-N-[5-(2-aminoethyl)-2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449961
N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
CID 171491333
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 164550586
5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
CID 168838602
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-[2-[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46946007
5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
CID 175587407
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166095524
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-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 175555869

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 155755270) is N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(N2CC3(COC3)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YQLBPTMCEYCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O4S/c1-35-12-17(10-30-35)18-8-22(24(39-2)9-23(18)36-13-27(14-36)15-40-16-27)32-26-29-11-19(28)25(33-26)31-20-6-4-5-7-21(20)34-41(3,37)38/h4-12,34H,13-16H2,1-3H3,(H2,29,31,32,33).
What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 597.10 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 155755270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).