6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one

C44H53ClN10O4S — CID 170953393

IUPAC6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)N2CCC(CN(C)C3CCN(c4cccc5c(N6CCCNC6=O)cncc45)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C44H53ClN10O4S/c1-29-23-34(11-12-38(29)49-43-48-25-31-24-37(45)42(56)55(41(31)50-43)33-7-3-4-8-33)60(58,59)53-21-13-30(14-22-53)28-51(2)32-15-19-52(20-16-32)39-10-5-9-35-36(39)26-46-27-40(35)54-18-6-17-47-44(54)57/h5,9-12,23-27,30,32-33H,3-4,6-8,13-22,28H2,1-2H3,(H,47,57)(H,48,49,50)
InChIKeyRITUTNATWSMIQM-UHFFFAOYSA-N
MW853.49 g/mol
LogP7.08
Rot. Bonds10

About 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one

6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170953393) has the molecular formula C44H53ClN10O4S and a molecular weight of 853.49 g/mol. Its IUPAC name is 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID170953393
Molecular FormulaC44H53ClN10O4S
Molecular Weight853.49 g/mol
Exact Mass852.37
IUPAC Name6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)N2CCC(CN(C)C3CCN(c4cccc5c(N6CCCNC6=O)cncc45)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C44H53ClN10O4S/c1-29-23-34(11-12-38(29)49-43-48-25-31-24-37(45)42(56)55(41(31)50-43)33-7-3-4-8-33)60(58,59)53-21-13-30(14-22-53)28-51(2)32-15-19-52(20-16-32)39-10-5-9-35-36(39)26-46-27-40(35)54-18-6-17-47-44(54)57/h5,9-12,23-27,30,32-33H,3-4,6-8,13-22,28H2,1-2H3,(H,47,57)(H,48,49,50)
InChIKeyRITUTNATWSMIQM-UHFFFAOYSA-N
XLogP7.08
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.49
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
CID 170952792
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 174308510
3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170953783
2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 170952794
3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170952781
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
CID 170953422
3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170951941
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-methyl-6-oxo-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171599001

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one (CID 170953393) is 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)N2CCC(CN(C)C3CCN(c4cccc5c(N6CCCNC6=O)cncc45)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.
What is the InChIKey of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RITUTNATWSMIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53ClN10O4S/c1-29-23-34(11-12-38(29)49-43-48-25-31-24-37(45)42(56)55(41(31)50-43)33-7-3-4-8-33)60(58,59)53-21-13-30(14-22-53)28-51(2)32-15-19-52(20-16-32)39-10-5-9-35-36(39)26-46-27-40(35)54-18-6-17-47-44(54)57/h5,9-12,23-27,30,32-33H,3-4,6-8,13-22,28H2,1-2H3,(H,47,57)(H,48,49,50).
What are the key properties of 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one?
6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 853.49 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-cyclopentyl-2-[2-methyl-4-[4-[[methyl-[1-[4-(2-oxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170953393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).