2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide

C17H22N6O3S — CID 151576338

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O3S/c1-27(25,26)13-6-2-5-12(8-13)21-16-14(15(19)24)9-20-17(22-16)23-7-3-4-11(18)10-23/h2,5-6,8-9,11H,3-4,7,10,18H2,1H3,(H2,19,24)(H,20,21,22)/t11-/m0/s1
InChIKeyQFNMVMRJMWANBY-NSHDSACASA-N
MW390.47 g/mol
LogP0.65
Rot. Bonds5

About 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide (PubChem CID 151576338) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
PubChem CID151576338
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1
InChIInChI=1S/C17H22N6O3S/c1-27(25,26)13-6-2-5-12(8-13)21-16-14(15(19)24)9-20-17(22-16)23-7-3-4-11(18)10-23/h2,5-6,8-9,11H,3-4,7,10,18H2,1H3,(H2,19,24)(H,20,21,22)/t11-/m0/s1
InChIKeyQFNMVMRJMWANBY-NSHDSACASA-N
XLogP0.65
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide (CID 151576338) is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide is CS(=O)(=O)c1cccc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide?
The InChIKey is QFNMVMRJMWANBY-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-27(25,26)13-6-2-5-12(8-13)21-16-14(15(19)24)9-20-17(22-16)23-7-3-4-11(18)10-23/h2,5-6,8-9,11H,3-4,7,10,18H2,1H3,(H2,19,24)(H,20,21,22)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 151576338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).