1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C24H24F4N6O2 — CID 69205499

IUPAC1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C24H24F4N6O2/c1-33(2)10-9-29-21-11-15-13-34(14-30-22(15)36-21)18-6-4-17(5-7-18)31-23(35)32-20-12-16(24(26,27)28)3-8-19(20)25/h3-8,11-12,14,29H,9-10,13H2,1-2H3,(H2,31,32,35)
InChIKeyVAYTVUKLOOYZHS-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.74
Rot. Bonds7

About 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69205499) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69205499
Molecular FormulaC24H24F4N6O2
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C24H24F4N6O2/c1-33(2)10-9-29-21-11-15-13-34(14-30-22(15)36-21)18-6-4-17(5-7-18)31-23(35)32-20-12-16(24(26,27)28)3-8-19(20)25/h3-8,11-12,14,29H,9-10,13H2,1-2H3,(H2,31,32,35)
InChIKeyVAYTVUKLOOYZHS-UHFFFAOYSA-N
XLogP5.74
TPSA85.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69205499) is 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CN(C)CCNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2.
What is the InChIKey of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VAYTVUKLOOYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-33(2)10-9-29-21-11-15-13-34(14-30-22(15)36-21)18-6-4-17(5-7-18)31-23(35)32-20-12-16(24(26,27)28)3-8-19(20)25/h3-8,11-12,14,29H,9-10,13H2,1-2H3,(H2,31,32,35).
What are the key properties of 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 504.49 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(dimethylamino)ethylamino]-4H-furo[2,3-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69205499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).