3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride

C18H18Cl2N6O3S — CID 44526831

IUPAC3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1.Cl
InChIInChI=1S/C18H17ClN6O3S.ClH/c1-29(27,28)10-11-4-2-5-12(8-11)23-18-22-9-13(19)17(25-18)24-14-6-3-7-21-15(14)16(20)26;/h2-9H,10H2,1H3,(H2,20,26)(H2,22,23,24,25);1H
InChIKeyPVIJLISKCLQEEC-UHFFFAOYSA-N
MW469.35 g/mol
LogP3.08
Rot. Bonds7

About 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride

3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride (PubChem CID 44526831) has the molecular formula C18H18Cl2N6O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
PubChem CID44526831
Molecular FormulaC18H18Cl2N6O3S
Molecular Weight469.35 g/mol
Exact Mass468.05
IUPAC Name3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1.Cl
InChIInChI=1S/C18H17ClN6O3S.ClH/c1-29(27,28)10-11-4-2-5-12(8-11)23-18-22-9-13(19)17(25-18)24-14-6-3-7-21-15(14)16(20)26;/h2-9H,10H2,1H3,(H2,20,26)(H2,22,23,24,25);1H
InChIKeyPVIJLISKCLQEEC-UHFFFAOYSA-N
XLogP3.08
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526249
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 71547342
6-cyclopropyl-N-[(4-methylsulfonylphenyl)methyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415225
6-cyclopropyl-N-(2-methylsulfonylphenyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415401
2-benzylsulfonyl-5-chloro-N-(m-tolyl)pyrimidine-4-carboxamide
CID 16446369
2-benzylsulfonyl-5-chloro-N-(p-tolyl)pyrimidine-4-carboxamide
CID 16446370
N-(4-acetamidophenyl)-2-benzylsulfonyl-5-chloropyrimidine-4-carboxamide
CID 16453200
3-[[5-Chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
CID 44526827
3-[[5-Chloro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
CID 44526829
5-[[(2R)-2-amino-3-methylsulfonylpropyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 118733349
5-[[(2S)-2-amino-4-methylsulfonylbutyl]amino]-3-[(4,6-dimethyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 118733350
5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[(6-propan-2-yl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 118733360

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride (CID 44526831) is 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride is CS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1.Cl.
What is the InChIKey of 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The InChIKey is PVIJLISKCLQEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S.ClH/c1-29(27,28)10-11-4-2-5-12(8-11)23-18-22-9-13(19)17(25-18)24-14-6-3-7-21-15(14)16(20)26;/h2-9H,10H2,1H3,(H2,20,26)(H2,22,23,24,25);1H.
What are the key properties of 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride has a molecular weight of 469.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 44526831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).