5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C29H38ClN7O2S — CID 58235749

IUPAC5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1nc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38ClN7O2S/c1-20(2)40(38,39)26-10-6-5-9-25(26)33-28-23(30)19-31-29(35-28)34-24-11-12-27(32-21(24)3)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(H2,31,33,34,35)
InChIKeyACUPMRPXNPVBHT-UHFFFAOYSA-N
MW584.19 g/mol
LogP5.96
Rot. Bonds8

About 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 58235749) has the molecular formula C29H38ClN7O2S and a molecular weight of 584.19 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID58235749
Molecular FormulaC29H38ClN7O2S
Molecular Weight584.19 g/mol
Exact Mass583.25
IUPAC Name5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1nc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H38ClN7O2S/c1-20(2)40(38,39)26-10-6-5-9-25(26)33-28-23(30)19-31-29(35-28)34-24-11-12-27(32-21(24)3)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(H2,31,33,34,35)
InChIKeyACUPMRPXNPVBHT-UHFFFAOYSA-N
XLogP5.96
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
CID 11534648
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59737627
2-[[5-chloro-2-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 58235552
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
5-chloro-2-N-(4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 131729600
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003286
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 58235749) is 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1nc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ACUPMRPXNPVBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O2S/c1-20(2)40(38,39)26-10-6-5-9-25(26)33-28-23(30)19-31-29(35-28)34-24-11-12-27(32-21(24)3)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(H2,31,33,34,35).
What are the key properties of 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 584.19 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methyl-6-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58235749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).