7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine

C25H22F3N9O — CID 54586164

IUPAC7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C(F)(F)F)cn1
InChIInChI=1S/C25H22F3N9O/c1-35-14-17(13-31-35)20-7-2-16-12-29-23(33-22(16)21(20)25(26,27)28)32-18-3-5-19(6-4-18)37-15-30-24(34-37)36-8-10-38-11-9-36/h2-7,12-15H,8-11H2,1H3,(H,29,32,33)
InChIKeyPOQRXQWWFZULIY-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.21
Rot. Bonds5

About 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine

7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine (PubChem CID 54586164) has the molecular formula C25H22F3N9O and a molecular weight of 521.51 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine
PubChem CID54586164
Molecular FormulaC25H22F3N9O
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C(F)(F)F)cn1
InChIInChI=1S/C25H22F3N9O/c1-35-14-17(13-31-35)20-7-2-16-12-29-23(33-22(16)21(20)25(26,27)28)32-18-3-5-19(6-4-18)37-15-30-24(34-37)36-8-10-38-11-9-36/h2-7,12-15H,8-11H2,1H3,(H,29,32,33)
InChIKeyPOQRXQWWFZULIY-UHFFFAOYSA-N
XLogP4.21
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine (CID 54586164) is 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine is Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2C(F)(F)F)cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine?
The InChIKey is POQRXQWWFZULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O/c1-35-14-17(13-31-35)20-7-2-16-12-29-23(33-22(16)21(20)25(26,27)28)32-18-3-5-19(6-4-18)37-15-30-24(34-37)36-8-10-38-11-9-36/h2-7,12-15H,8-11H2,1H3,(H,29,32,33).
What are the key properties of 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine?
7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine has a molecular weight of 521.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-8-(trifluoromethyl)quinazolin-2-amine is sourced from PubChem (CID 54586164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).