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

C21H27F3N6O2 — CID 155682245

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h7-10,14H,4-6,11,25H2,1-3H3,(H2,26,31)(H,27,28,29)/t14-/m0/s1
InChIKeyKUPYLLLPKBDOMK-AWEZNQCLSA-N
MW452.48 g/mol
LogP3.15
Rot. Bonds6

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

2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 155682245) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
PubChem CID155682245
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
SMILESCOC(C)(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h7-10,14H,4-6,11,25H2,1-3H3,(H2,26,31)(H,27,28,29)/t14-/m0/s1
InChIKeyKUPYLLLPKBDOMK-AWEZNQCLSA-N
XLogP3.15
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
US10590140, Example 160
CID 132088848
2-[(3S)-3-aminopiperidin-1-yl]-4-(3,5-ditert-butylanilino)pyrimidine-5-carboxamide
CID 155682195
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
2-[(3S)-3-aminopiperidin-1-yl]-4-[3,5-di(propan-2-yl)anilino]pyrimidine-5-carboxamide
CID 156014331
US10590140, Example 344
CID 132088772
US11530193, Example 112
CID 152048709
US11530193, Example 114
CID 155682135
US11530193, Example 111
CID 155682157

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide (CID 155682245) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is COC(C)(C)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-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is KUPYLLLPKBDOMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-20(2,32-3)12-7-13(21(22,23)24)9-15(8-12)28-18-16(17(26)31)10-27-19(29-18)30-6-4-5-14(25)11-30/h7-10,14H,4-6,11,25H2,1-3H3,(H2,26,31)(H,27,28,29)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 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-methoxypropan-2-yl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155682245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).