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

C29H36ClN7O4S — CID 59737625

IUPAC1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
SMILESCC(C)Oc1cc(N2CCC(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1
InChIInChI=1S/C29H36ClN7O4S/c1-18(2)41-25-15-21(37-13-11-20(12-14-37)27(31)38)9-10-23(25)35-29-32-17-22(30)28(36-29)34-24-5-3-4-6-26(24)42(39,40)33-16-19-7-8-19/h3-6,9-10,15,17-20,33H,7-8,11-14,16H2,1-2H3,(H2,31,38)(H2,32,34,35,36)
InChIKeyTXLFGGIPGJIARI-UHFFFAOYSA-N
MW614.17 g/mol
LogP4.79
Rot. Bonds12

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

1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide (PubChem CID 59737625) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
PubChem CID59737625
Molecular FormulaC29H36ClN7O4S
Molecular Weight614.17 g/mol
Exact Mass613.22
IUPAC Name1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
SMILESCC(C)Oc1cc(N2CCC(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1
InChIInChI=1S/C29H36ClN7O4S/c1-18(2)41-25-15-21(37-13-11-20(12-14-37)27(31)38)9-10-23(25)35-29-32-17-22(30)28(36-29)34-24-5-3-4-6-26(24)42(39,40)33-16-19-7-8-19/h3-6,9-10,15,17-20,33H,7-8,11-14,16H2,1-2H3,(H2,31,38)(H2,32,34,35,36)
InChIKeyTXLFGGIPGJIARI-UHFFFAOYSA-N
XLogP4.79
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.17
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
CID 59737648
2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
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-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
CID 143003273
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
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-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide (CID 59737625) is 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide is CC(C)Oc1cc(N2CCC(C(N)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NCC2CC2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide?
The InChIKey is TXLFGGIPGJIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-18(2)41-25-15-21(37-13-11-20(12-14-37)27(31)38)9-10-23(25)35-29-32-17-22(30)28(36-29)34-24-5-3-4-6-26(24)42(39,40)33-16-19-7-8-19/h3-6,9-10,15,17-20,33H,7-8,11-14,16H2,1-2H3,(H2,31,38)(H2,32,34,35,36).
What are the key properties of 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide?
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide has a molecular weight of 614.17 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 59737625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).