1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

C27H25F3N6O — CID 127040741

IUPAC1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESO=C(Nc1cccc(CN2CCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)19-6-4-8-21(14-19)33-25-23-15-22(9-10-24(23)31-17-32-25)35-26(37)34-20-7-3-5-18(13-20)16-36-11-1-2-12-36/h3-10,13-15,17H,1-2,11-12,16H2,(H,31,32,33)(H2,34,35,37)
InChIKeyNHSBSYVZYBPKGI-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.63
Rot. Bonds6

About 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea

1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (PubChem CID 127040741) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
PubChem CID127040741
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea
SMILESO=C(Nc1cccc(CN2CCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C27H25F3N6O/c28-27(29,30)19-6-4-8-21(14-19)33-25-23-15-22(9-10-24(23)31-17-32-25)35-26(37)34-20-7-3-5-18(13-20)16-36-11-1-2-12-36/h3-10,13-15,17H,1-2,11-12,16H2,(H,31,32,33)(H2,34,35,37)
InChIKeyNHSBSYVZYBPKGI-UHFFFAOYSA-N
XLogP6.63
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea (CID 127040741) is 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is O=C(Nc1cccc(CN2CCCC2)c1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
The InChIKey is NHSBSYVZYBPKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c28-27(29,30)19-6-4-8-21(14-19)33-25-23-15-22(9-10-24(23)31-17-32-25)35-26(37)34-20-7-3-5-18(13-20)16-36-11-1-2-12-36/h3-10,13-15,17H,1-2,11-12,16H2,(H,31,32,33)(H2,34,35,37).
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea?
1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea has a molecular weight of 506.53 g/mol, XLogP of 6.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-[4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 127040741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).