N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine

C31H27ClFN5O2 — CID 132561244

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine (PubChem CID 132561244) has the molecular formula C31H27ClFN5O2 and a molecular weight of 556.04 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine
• PubChem CID: 132561244
• Molecular Formula: C31H27ClFN5O2
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine
• SMILES: Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)nc1N1CCOCC1
• InChI: InChI=1S/C31H27ClFN5O2/c1-20-5-8-27(37-31(20)38-11-13-39-14-12-38)22-6-9-28-25(16-22)30(35-19-34-28)36-24-7-10-29(26(32)17-24)40-18-21-3-2-4-23(33)15-21/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,35,36)
• InChIKey: JZUWWKJDRVKFHF-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine (CID 132561244) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine is Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)nc1N1CCOCC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine?

The InChIKey is JZUWWKJDRVKFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O2/c1-20-5-8-27(37-31(20)38-11-13-39-14-12-38)22-6-9-28-25(16-22)30(35-19-34-28)36-24-7-10-29(26(32)17-24)40-18-21-3-2-4-23(33)15-21/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,35,36).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine has a molecular weight of 556.04 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(5-methyl-6-morpholin-4-yl-2-pyridinyl)quinazolin-4-amine is sourced from PubChem (CID 132561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).