4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H20F3N5O — CID 163941429

IUPAC4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t15-/m0/s1
InChIKeyDWVSQZKZQBGSCO-HNNXBMFYSA-N
MW427.43 g/mol
LogP4.30
Rot. Bonds4

About 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163941429) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163941429
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t15-/m0/s1
InChIKeyDWVSQZKZQBGSCO-HNNXBMFYSA-N
XLogP4.30
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,1-difluoroethyl)-4-[5-(3-methyl-1,2-thiazol-4-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 167548923
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S,5R)-5-methoxypiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163643353
5-(1,1-difluoroethyl)-4-[2-(4-methyl-1,3-oxazol-5-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 167583773
N-[(3S)-piperidin-3-yl]-4-(1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102501
5-(1,1-difluoroethyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3H-inden-1-yl]-N-[(3S)-5,5-dimethylpiperidin-3-yl]pyrimidin-2-amine
CID 167554178
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-[6-(1,3-benzothiazol-6-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162670514
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
CID 171102402
4-[2-(3-methyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163427963

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163941429) is 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1C1=CCc2cc(-c3ncco3)ccc21.
What is the InChIKey of 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DWVSQZKZQBGSCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)18-12-28-21(29-15-2-1-7-26-11-15)30-19(18)17-6-3-13-10-14(4-5-16(13)17)20-27-8-9-31-20/h4-6,8-10,12,15,26H,1-3,7,11H2,(H,28,29,30)/t15-/m0/s1.
What are the key properties of 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 427.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-oxazol-2-yl)-3H-inden-1-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).