N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

C27H20ClFN4O — CID 71180683

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C27H20ClFN4O/c1-34-21-6-2-4-18(13-21)19-8-10-25-22(14-19)27(31-15-17-7-9-24(29)23(28)12-17)33-26(32-25)20-5-3-11-30-16-20/h2-14,16H,15H2,1H3,(H,31,32,33)
InChIKeyPGVRCRGVYGKZII-UHFFFAOYSA-N
MW470.94 g/mol
LogP6.77
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine

N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180683) has the molecular formula C27H20ClFN4O and a molecular weight of 470.94 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180683
Molecular FormulaC27H20ClFN4O
Molecular Weight470.94 g/mol
Exact Mass470.13
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCOc1cccc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C27H20ClFN4O/c1-34-21-6-2-4-18(13-21)19-8-10-25-22(14-19)27(31-15-17-7-9-24(29)23(28)12-17)33-26(32-25)20-5-3-11-30-16-20/h2-14,16H,15H2,1H3,(H,31,32,33)
InChIKeyPGVRCRGVYGKZII-UHFFFAOYSA-N
XLogP6.77
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180683) is N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is COc1cccc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccc(F)c(Cl)c4)c3c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is PGVRCRGVYGKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O/c1-34-21-6-2-4-18(13-21)19-8-10-25-22(14-19)27(31-15-17-7-9-24(29)23(28)12-17)33-26(32-25)20-5-3-11-30-16-20/h2-14,16H,15H2,1H3,(H,31,32,33).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 470.94 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).