1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H23F3N6O — CID 123131594

IUPAC1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc(C2(C)CC2)n2ccnc(N)c12
InChIInChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35)
InChIKeyYUXYYLBPYXQUCE-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.00
Rot. Bonds4

About 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 123131594) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID123131594
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc(C2(C)CC2)n2ccnc(N)c12
InChIInChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35)
InChIKeyYUXYYLBPYXQUCE-UHFFFAOYSA-N
XLogP6.00
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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PF-4708671
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N-(2,6-Dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44422489
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
Imidazopyridine 12b
CID 5329348
4-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1-[3-(piperidin-1-yl)propyl]-1,2-dihydropyrimidin-2-one
CID 5329411
2,4-Disubstituted Pyrimidine 2b
CID 5329415
2,4-Disubstituted Pyrimidine 2c
CID 5329416
2,4-Disubstituted Pyrimidine 2k
CID 5329424

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 123131594) is 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc(C2(C)CC2)n2ccnc(N)c12.
What is the InChIKey of 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YUXYYLBPYXQUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35).
What are the key properties of 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 480.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 123131594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).