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

C21H30N6O3S — CID 155682248

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C21H30N6O3S/c1-21(2,3)13-8-15(10-16(9-13)31(4,29)30)25-19-17(18(23)28)11-24-20(26-19)27-7-5-6-14(22)12-27/h8-11,14H,5-7,12,22H2,1-4H3,(H2,23,28)(H,24,25,26)/t14-/m0/s1
InChIKeyWVFCXHSFQFJHHE-AWEZNQCLSA-N
MW446.58 g/mol
LogP1.95
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide (PubChem CID 155682248) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide
PubChem CID155682248
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C21H30N6O3S/c1-21(2,3)13-8-15(10-16(9-13)31(4,29)30)25-19-17(18(23)28)11-24-20(26-19)27-7-5-6-14(22)12-27/h8-11,14H,5-7,12,22H2,1-4H3,(H2,23,28)(H,24,25,26)/t14-/m0/s1
InChIKeyWVFCXHSFQFJHHE-AWEZNQCLSA-N
XLogP1.95
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
CID 145946079
N-[5-(3-cyclopropylsulfonylphenyl)-2-pyridinyl]-2-methylpyrimidine-5-carboxamide
CID 123295297
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 151576338
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
CID 155682195
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-cyanopropan-2-yl)anilino]pyrimidine-5-carboxamide
CID 156015015
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butylanilino)pyrimidine-5-carboxamide
CID 156010710
2-[(3S)-3-aminopiperidin-1-yl]-4-[3,5-di(propan-2-yl)anilino]pyrimidine-5-carboxamide
CID 156014331
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 137554502
(R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-methylpyrimidine-5-carboxamide
CID 137554522
US11530193, Example 107
CID 155682263
WO2022098809, Example 4-25
CID 163291294
WO2022098809, Example 7-1
CID 163291124

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide (CID 155682248) is 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide is CC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide?
The InChIKey is WVFCXHSFQFJHHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-21(2,3)13-8-15(10-16(9-13)31(4,29)30)25-19-17(18(23)28)11-24-20(26-19)27-7-5-6-14(22)12-27/h8-11,14H,5-7,12,22H2,1-4H3,(H2,23,28)(H,24,25,26)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.95, 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-tert-butyl-5-methylsulfonylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155682248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).