2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide

C20H24F3N7O — CID 155682135

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C2CNC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N7O/c21-20(22,23)13-4-11(12-7-26-8-12)5-15(6-13)28-18-16(17(25)31)9-27-19(29-18)30-3-1-2-14(24)10-30/h4-6,9,12,14,26H,1-3,7-8,10,24H2,(H2,25,31)(H,27,28,29)/t14-/m0/s1
InChIKeySSHCKXXOJMLRIJ-AWEZNQCLSA-N
MW435.45 g/mol
LogP1.95
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682135) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682135
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C2CNC2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N7O/c21-20(22,23)13-4-11(12-7-26-8-12)5-15(6-13)28-18-16(17(25)31)9-27-19(29-18)30-3-1-2-14(24)10-30/h4-6,9,12,14,26H,1-3,7-8,10,24H2,(H2,25,31)(H,27,28,29)/t14-/m0/s1
InChIKeySSHCKXXOJMLRIJ-AWEZNQCLSA-N
XLogP1.95
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Prt-060318
CID 11493841
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Imanixil
CID 216289
Syk Inhibitor II
CID 9549296
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
CID 145946079
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 165415067
2-(2-Aminoethylamino)-4-(m-tolylamino)pyrimidine-5-carboxamide
CID 9817349
2-(4-Aminobutylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide
CID 11710403

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 155682135) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cc(C2CNC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is SSHCKXXOJMLRIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24F3N7O/c21-20(22,23)13-4-11(12-7-26-8-12)5-15(6-13)28-18-16(17(25)31)9-27-19(29-18)30-3-1-2-14(24)10-30/h4-6,9,12,14,26H,1-3,7-8,10,24H2,(H2,25,31)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(azetidin-3-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).