1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H18F4N6O2 — CID 69206750

IUPAC1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(C2=Nc3occc3C(N)N2c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1
InChIInChI=1S/C27H18F4N6O2/c28-21-9-4-17(27(29,30)31)13-22(21)35-26(38)34-18-5-7-19(8-6-18)37-23(33)20-10-11-39-25(20)36-24(37)16-3-1-2-15(12-16)14-32/h1-13,23H,33H2,(H2,34,35,38)
InChIKeyKIJCJBJMHYTCAN-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.51
Rot. Bonds4

About 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69206750) has the molecular formula C27H18F4N6O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69206750
Molecular FormulaC27H18F4N6O2
Molecular Weight534.47 g/mol
Exact Mass534.14
IUPAC Name1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESN#Cc1cccc(C2=Nc3occc3C(N)N2c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1
InChIInChI=1S/C27H18F4N6O2/c28-21-9-4-17(27(29,30)31)13-22(21)35-26(38)34-18-5-7-19(8-6-18)37-23(33)20-10-11-39-25(20)36-24(37)16-3-1-2-15(12-16)14-32/h1-13,23H,33H2,(H2,34,35,38)
InChIKeyKIJCJBJMHYTCAN-UHFFFAOYSA-N
XLogP6.51
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69206750) is 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is N#Cc1cccc(C2=Nc3occc3C(N)N2c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is KIJCJBJMHYTCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N6O2/c28-21-9-4-17(27(29,30)31)13-22(21)35-26(38)34-18-5-7-19(8-6-18)37-23(33)20-10-11-39-25(20)36-24(37)16-3-1-2-15(12-16)14-32/h1-13,23H,33H2,(H2,34,35,38).
What are the key properties of 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 534.47 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(3-cyanophenyl)-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69206750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).