6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine

C25H21F4N5O2 — CID 175224330

About 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine

6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine (PubChem CID 175224330) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
• PubChem CID: 175224330
• Molecular Formula: C25H21F4N5O2
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.16
• IUPAC Name: 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine
• SMILES: CC(Nc1ncnc2c(O[C@@H]3CCOC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C25H21F4N5O2/c1-14(17-10-30-24(31-11-17)25(27,28)29)34-23-20-8-16(15-2-4-18(26)5-3-15)9-21(22(20)32-13-33-23)36-19-6-7-35-12-19/h2-5,8-11,13-14,19H,6-7,12H2,1H3,(H,32,33,34)/t14?,19-/m1/s1
• InChIKey: HMZMCVUXQMRWIA-JANGERMGSA-N
• XLogP: 5.59
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?

The IUPAC name of 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine (CID 175224330) is 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?

The canonical SMILES for 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine is CC(Nc1ncnc2c(O[C@@H]3CCOC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?

The InChIKey is HMZMCVUXQMRWIA-JANGERMGSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-14(17-10-30-24(31-11-17)25(27,28)29)34-23-20-8-16(15-2-4-18(26)5-3-15)9-21(22(20)32-13-33-23)36-19-6-7-35-12-19/h2-5,8-11,13-14,19H,6-7,12H2,1H3,(H,32,33,34)/t14?,19-/m1/s1.

What are the key properties of 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine?

6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine has a molecular weight of 499.47 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-8-[(3R)-oxolan-3-yl]oxy-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 175224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).