[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone

C18H23N5O3S — CID 56680002

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H23N5O3S/c1-12-5-3-4-6-14(12)16(24)15-11-20-18(22-17(15)19)21-13-7-9-23(10-8-13)27(2,25)26/h3-6,11,13H,7-10H2,1-2H3,(H3,19,20,21,22)
InChIKeyLRPZBPXDIXJPFN-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.43
Rot. Bonds5

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 56680002) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID56680002
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H23N5O3S/c1-12-5-3-4-6-14(12)16(24)15-11-20-18(22-17(15)19)21-13-7-9-23(10-8-13)27(2,25)26/h3-6,11,13H,7-10H2,1-2H3,(H3,19,20,21,22)
InChIKeyLRPZBPXDIXJPFN-UHFFFAOYSA-N
XLogP1.43
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
5-[1-(2-ethylphenyl)ethenyl]-2-N-[1-[methyl(dimethylidene)-λ6-sulfanyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 143760968
2-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoacetamide
CID 141138886
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
CID 159449672
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912
1-[4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]butan-1-one
CID 10069391
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(2-methoxyphenyl)methanone;ethyl 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;ethyl 4-aminopiperidine-1-carboxylate;methane
CID 161413266
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluoro-4-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-fluoro-4-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158662089
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-propan-2-yloxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158096272

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 56680002) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is LRPZBPXDIXJPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-12-5-3-4-6-14(12)16(24)15-11-20-18(22-17(15)19)21-13-7-9-23(10-8-13)27(2,25)26/h3-6,11,13H,7-10H2,1-2H3,(H3,19,20,21,22).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 389.48 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 56680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).