(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C25H25F3N6O2 — CID 147169734

IUPAC(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1ncnc(N)c1CN1CCCC1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H25F3N6O2/c1-14(8-21(35)23-17(24(29)31-13-30-23)12-34-6-2-3-7-34)19-11-22(36-33-19)20-10-15-9-16(25(26,27)28)4-5-18(15)32-20/h4-5,9,11,13-14H,2-3,6-8,10,12H2,1H3,(H2,29,30,31)/t14-/m1/s1
InChIKeyBXMJKEQMNGVCBT-CQSZACIVSA-N
MW498.51 g/mol
LogP4.71
Rot. Bonds7

About (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 147169734) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
PubChem CID147169734
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
SMILESC[C@H](CC(=O)c1ncnc(N)c1CN1CCCC1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C25H25F3N6O2/c1-14(8-21(35)23-17(24(29)31-13-30-23)12-34-6-2-3-7-34)19-11-22(36-33-19)20-10-15-9-16(25(26,27)28)4-5-18(15)32-20/h4-5,9,11,13-14H,2-3,6-8,10,12H2,1H3,(H2,29,30,31)/t14-/m1/s1
InChIKeyBXMJKEQMNGVCBT-CQSZACIVSA-N
XLogP4.71
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-{3-[3-(Trifluoromethyl)phenyl]isoxazol-5-yl}pyrimidin-2-amine
CID 2745749
5-(2-Methylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazole
CID 2745750
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 16759568
3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669866
3-(6-aminopyrimidin-4-yl)-N-[(3-isobutylisoxazol-5-yl)methyl]benzamide
CID 118789374
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182591
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182599
3-methyl-5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 58182614
4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182650
4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182682
5-[[4-[(3-Methyl-1,2-oxazol-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68572379

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The IUPAC name of (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 147169734) is (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.
What is the SMILES notation for (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The canonical SMILES for (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@H](CC(=O)c1ncnc(N)c1CN1CCCC1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.
What is the InChIKey of (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
The InChIKey is BXMJKEQMNGVCBT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-14(8-21(35)23-17(24(29)31-13-30-23)12-34-6-2-3-7-34)19-11-22(36-33-19)20-10-15-9-16(25(26,27)28)4-5-18(15)32-20/h4-5,9,11,13-14H,2-3,6-8,10,12H2,1H3,(H2,29,30,31)/t14-/m1/s1.
What are the key properties of (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?
(3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 498.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 147169734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).