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

C18H22FN5O3S — CID 10341347

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O3S/c1-11-3-4-12(19)9-14(11)16(25)15-10-21-18(23-17(15)20)22-13-5-7-24(8-6-13)28(2,26)27/h3-4,9-10,13H,5-8H2,1-2H3,(H3,20,21,22,23)
InChIKeySDCHMPYXIQHAHE-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.57
Rot. Bonds5

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

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 10341347) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID10341347
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O3S/c1-11-3-4-12(19)9-14(11)16(25)15-10-21-18(23-17(15)20)22-13-5-7-24(8-6-13)28(2,26)27/h3-4,9-10,13H,5-8H2,1-2H3,(H3,20,21,22,23)
InChIKeySDCHMPYXIQHAHE-UHFFFAOYSA-N
XLogP1.57
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
2-[[5-Bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 91800663
US10450297, Example 311
CID 57584766
4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56659525
[4-(4-Fluoroanilino)pyrimidin-5-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 137632879
[4-Amino-2-(1-methanesulfonyl-piperidin-4-ylamino)-pyrimidin-5-yl]-phenyl-methanone
CID 56673352
US10450297, Example 312
CID 57584758
US10308615, Example 44
CID 124112217
US10308615, Example 96
CID 134539202
US10308615, Example 17
CID 124112146

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone (CID 10341347) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=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]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is SDCHMPYXIQHAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-11-3-4-12(19)9-14(11)16(25)15-10-21-18(23-17(15)20)22-13-5-7-24(8-6-13)28(2,26)27/h3-4,9-10,13H,5-8H2,1-2H3,(H3,20,21,22,23).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 407.47 g/mol, XLogP of 1.57, 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]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 10341347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).