1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C27H22F3N7O — CID 11548082

IUPAC1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N7O/c1-17-5-6-21(14-22(17)27(28,29)30)35-26(38)34-20-4-2-3-19(13-20)23-16-37-12-11-32-25(37)24(36-23)33-15-18-7-9-31-10-8-18/h2-14,16H,15H2,1H3,(H,33,36)(H2,34,35,38)
InChIKeyCXRYSQNWQCVBQV-UHFFFAOYSA-N
MW517.52 g/mol
LogP6.37
Rot. Bonds6

About 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11548082) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11548082
Molecular FormulaC27H22F3N7O
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H22F3N7O/c1-17-5-6-21(14-22(17)27(28,29)30)35-26(38)34-20-4-2-3-19(13-20)23-16-37-12-11-32-25(37)24(36-23)33-15-18-7-9-31-10-8-18/h2-14,16H,15H2,1H3,(H,33,36)(H2,34,35,38)
InChIKeyCXRYSQNWQCVBQV-UHFFFAOYSA-N
XLogP6.37
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11548082) is 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is CXRYSQNWQCVBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c1-17-5-6-21(14-22(17)27(28,29)30)35-26(38)34-20-4-2-3-19(13-20)23-16-37-12-11-32-25(37)24(36-23)33-15-18-7-9-31-10-8-18/h2-14,16H,15H2,1H3,(H,33,36)(H2,34,35,38).
What are the key properties of 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 517.52 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11548082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).