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

C20H25F3N6O2 — CID 155682224

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h6-9,13,31H,3-5,10,24H2,1-2H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyFEORMVRDGDOXLZ-ZDUSSCGKSA-N
MW438.45 g/mol
LogP2.49
Rot. Bonds5

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682224) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682224
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h6-9,13,31H,3-5,10,24H2,1-2H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1
InChIKeyFEORMVRDGDOXLZ-ZDUSSCGKSA-N
XLogP2.49
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
1-[3-(2-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 24856612
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
CID 155682195
2-[(4-Hydroxyphenethyl)amino]-4-(m-tolylamino)pyrimidine-5-carboxamide
CID 44422639
2-[2-(4-Hydroxy-3-methylphenyl)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44422655
2-[2-(3-Fluoro-4-hydroxyphenyl)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44422659
2-(2-(Dimethylamino)ethylamino)-4-(3-(trifluoromethyl)phenylamino)pyrimidine-5-carboxamide
CID 44565662
2-(3-Aminopiperidin-1-yl)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 76392271
2-[(3S)-3-aminopiperidin-1-yl]-4-(3-tert-butylanilino)pyrimidine-5-carboxamide
CID 156010710
1-[3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 156010754
2-[(3S)-3-aminopiperidin-1-yl]-4-[3,5-bis(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 156013332

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 155682224) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is CC(C)(O)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FEORMVRDGDOXLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-19(2,31)11-6-12(20(21,22)23)8-14(7-11)27-17-15(16(25)30)9-26-18(28-17)29-5-3-4-13(24)10-29/h6-9,13,31H,3-5,10,24H2,1-2H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.49, 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-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).