2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C26H32ClN7O4S — CID 175480802

IUPAC2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)CCN3CCCCC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H32ClN7O4S/c1-28-25(35)19-8-4-5-9-21(19)30-24-20(27)17-29-26(32-24)31-22-11-10-18(16-23(22)38-2)33-39(36,37)15-14-34-12-6-3-7-13-34/h4-5,8-11,16-17,33H,3,6-7,12-15H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyCSCKWBHPGSEPRC-UHFFFAOYSA-N
MW574.11 g/mol
LogP4.21
Rot. Bonds11

About 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 175480802) has the molecular formula C26H32ClN7O4S and a molecular weight of 574.11 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID175480802
Molecular FormulaC26H32ClN7O4S
Molecular Weight574.11 g/mol
Exact Mass573.19
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)CCN3CCCCC3)cc2OC)ncc1Cl
InChIInChI=1S/C26H32ClN7O4S/c1-28-25(35)19-8-4-5-9-21(19)30-24-20(27)17-29-26(32-24)31-22-11-10-18(16-23(22)38-2)33-39(36,37)15-14-34-12-6-3-7-13-34/h4-5,8-11,16-17,33H,3,6-7,12-15H2,1-2H3,(H,28,35)(H2,29,30,31,32)
InChIKeyCSCKWBHPGSEPRC-UHFFFAOYSA-N
XLogP4.21
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.11
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 163507901
2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163507898
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CID 129257188
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
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CID 67066996
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-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
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2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 170182108
2-[[5-chloro-2-[2-methoxy-4-[4-[3-(3-methylbut-2-enoyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 163505386

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 175480802) is 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)CCN3CCCCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is CSCKWBHPGSEPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4S/c1-28-25(35)19-8-4-5-9-21(19)30-24-20(27)17-29-26(32-24)31-22-11-10-18(16-23(22)38-2)33-39(36,37)15-14-34-12-6-3-7-13-34/h4-5,8-11,16-17,33H,3,6-7,12-15H2,1-2H3,(H,28,35)(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 574.11 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethylsulfonylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 175480802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).