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

C17H21N5O3S — CID 56673352

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3)c(N)n2)CC1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyANVYHQZGXRCMOQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.13
Rot. Bonds5

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

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone (PubChem CID 56673352) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone
PubChem CID56673352
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3)c(N)n2)CC1
InChIInChI=1S/C17H21N5O3S/c1-26(24,25)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyANVYHQZGXRCMOQ-UHFFFAOYSA-N
XLogP1.13
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone (CID 56673352) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone is CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
The InChIKey is ANVYHQZGXRCMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-26(24,25)22-9-7-13(8-10-22)20-17-19-11-14(16(18)21-17)15(23)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H3,18,19,20,21).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-phenylmethanone has a molecular weight of 375.45 g/mol, XLogP of 1.13, 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]-phenylmethanone is sourced from PubChem (CID 56673352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).