2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide

C31H40ClN7O3S — CID 11534648

IUPAC2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
SMILESCNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H40ClN7O3S/c1-21(2)43(41,42)28-10-6-5-9-27(28)35-29-25(32)20-34-31(37-29)36-26-12-11-23(19-24(26)30(40)33-3)39-17-13-22(14-18-39)38-15-7-4-8-16-38/h5-6,9-12,19-22H,4,7-8,13-18H2,1-3H3,(H,33,40)(H2,34,35,36,37)
InChIKeyMWPUYVXWYFOHKY-UHFFFAOYSA-N
MW626.23 g/mol
LogP5.61
Rot. Bonds9

About 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide

2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide (PubChem CID 11534648) has the molecular formula C31H40ClN7O3S and a molecular weight of 626.23 g/mol. Its IUPAC name is 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide.

Molecular Properties

Compound Name2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
PubChem CID11534648
Molecular FormulaC31H40ClN7O3S
Molecular Weight626.23 g/mol
Exact Mass625.26
IUPAC Name2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
SMILESCNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H40ClN7O3S/c1-21(2)43(41,42)28-10-6-5-9-27(28)35-29-25(32)20-34-31(37-29)36-26-12-11-23(19-24(26)30(40)33-3)39-17-13-22(14-18-39)38-15-7-4-8-16-38/h5-6,9-12,19-22H,4,7-8,13-18H2,1-3H3,(H,33,40)(H2,34,35,36,37)
InChIKeyMWPUYVXWYFOHKY-UHFFFAOYSA-N
XLogP5.61
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.23
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The IUPAC name of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide (CID 11534648) is 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide.
What is the SMILES notation for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The canonical SMILES for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide is CNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
The InChIKey is MWPUYVXWYFOHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O3S/c1-21(2)43(41,42)28-10-6-5-9-27(28)35-29-25(32)20-34-31(37-29)36-26-12-11-23(19-24(26)30(40)33-3)39-17-13-22(14-18-39)38-15-7-4-8-16-38/h5-6,9-12,19-22H,4,7-8,13-18H2,1-3H3,(H,33,40)(H2,34,35,36,37).
What are the key properties of 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide?
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide has a molecular weight of 626.23 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide is sourced from PubChem (CID 11534648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).