1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C25H27F3N10O — CID 130386726

IUPAC1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5nc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H27F3N10O/c1-36-7-9-38(10-8-36)14-16-3-5-18(12-19(16)25(26,27)28)31-24(39)34-23-33-21(37(2)35-23)15-4-6-20-17(11-15)13-30-22(29)32-20/h3-6,11-13H,7-10,14H2,1-2H3,(H2,29,30,32)(H2,31,34,35,39)
InChIKeyVQAXHMHYOFNRPQ-UHFFFAOYSA-N
MW540.55 g/mol
LogP3.42
Rot. Bonds5

About 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 130386726) has the molecular formula C25H27F3N10O and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID130386726
Molecular FormulaC25H27F3N10O
Molecular Weight540.55 g/mol
Exact Mass540.23
IUPAC Name1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5nc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C25H27F3N10O/c1-36-7-9-38(10-8-36)14-16-3-5-18(12-19(16)25(26,27)28)31-24(39)34-23-33-21(37(2)35-23)15-4-6-20-17(11-15)13-30-22(29)32-20/h3-6,11-13H,7-10,14H2,1-2H3,(H2,29,30,32)(H2,31,34,35,39)
InChIKeyVQAXHMHYOFNRPQ-UHFFFAOYSA-N
XLogP3.42
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 130386726) is 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5nc(N)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VQAXHMHYOFNRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N10O/c1-36-7-9-38(10-8-36)14-16-3-5-18(12-19(16)25(26,27)28)31-24(39)34-23-33-21(37(2)35-23)15-4-6-20-17(11-15)13-30-22(29)32-20/h3-6,11-13H,7-10,14H2,1-2H3,(H2,29,30,32)(H2,31,34,35,39).
What are the key properties of 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoquinazolin-6-yl)-1-methyl-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130386726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).