1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide

C27H34ClN7O4S — CID 59737648

IUPAC1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
SMILESCC(C)Oc1cc(N2CCCC(C(N)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-17(2)39-23-14-19(35-13-7-8-18(16-35)25(29)36)11-12-21(23)32-27-30-15-20(28)26(33-27)31-22-9-5-6-10-24(22)40(37,38)34(3)4/h5-6,9-12,14-15,17-18H,7-8,13,16H2,1-4H3,(H2,29,36)(H2,30,31,32,33)
InChIKeyDLAPQRAOIPIESV-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.36
Rot. Bonds10

About 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide

1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide (PubChem CID 59737648) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
PubChem CID59737648
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC Name1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
SMILESCC(C)Oc1cc(N2CCCC(C(N)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-17(2)39-23-14-19(35-13-7-8-18(16-35)25(29)36)11-12-21(23)32-27-30-15-20(28)26(33-27)31-22-9-5-6-10-24(22)40(37,38)34(3)4/h5-6,9-12,14-15,17-18H,7-8,13,16H2,1-4H3,(H2,29,36)(H2,30,31,32,33)
InChIKeyDLAPQRAOIPIESV-UHFFFAOYSA-N
XLogP4.36
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
2-[[5-chloro-2-[4-methyl-5-(2-methyl-4,5-dihydro-3H-azepin-7-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 154559626
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
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-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
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-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide (CID 59737648) is 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide is CC(C)Oc1cc(N2CCCC(C(N)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide?
The InChIKey is DLAPQRAOIPIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-17(2)39-23-14-19(35-13-7-8-18(16-35)25(29)36)11-12-21(23)32-27-30-15-20(28)26(33-27)31-22-9-5-6-10-24(22)40(37,38)34(3)4/h5-6,9-12,14-15,17-18H,7-8,13,16H2,1-4H3,(H2,29,36)(H2,30,31,32,33).
What are the key properties of 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide?
1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide has a molecular weight of 588.13 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide is sourced from PubChem (CID 59737648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).