1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H16F4N8O — CID 130321904

IUPAC1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C24H16F4N8O/c25-17-10-15(35-23(37)34-14-4-1-3-13(9-14)24(26,27)28)6-7-18(17)36-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,36)(H2,34,35,37)(H,30,31,32,33)
InChIKeyKROHKRHSWIALPZ-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.96
Rot. Bonds5

About 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 130321904) has the molecular formula C24H16F4N8O and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID130321904
Molecular FormulaC24H16F4N8O
Molecular Weight508.44 g/mol
Exact Mass508.14
IUPAC Name1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c(F)c1
InChIInChI=1S/C24H16F4N8O/c25-17-10-15(35-23(37)34-14-4-1-3-13(9-14)24(26,27)28)6-7-18(17)36-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,36)(H2,34,35,37)(H,30,31,32,33)
InChIKeyKROHKRHSWIALPZ-UHFFFAOYSA-N
XLogP5.96
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 130321904) is 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KROHKRHSWIALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N8O/c25-17-10-15(35-23(37)34-14-4-1-3-13(9-14)24(26,27)28)6-7-18(17)36-21-16(5-2-8-29-21)19-20-22(32-11-30-19)33-12-31-20/h1-12H,(H,29,36)(H2,34,35,37)(H,30,31,32,33).
What are the key properties of 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 508.44 g/mol, XLogP of 5.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130321904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).