N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine

C23H16ClFN6 — CID 71180597

IUPACN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCn1cc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cn1
InChIInChI=1S/C23H16ClFN6/c1-31-13-16(12-27-31)14-4-6-18-21(9-14)29-22(15-3-2-8-26-11-15)30-23(18)28-17-5-7-20(25)19(24)10-17/h2-13H,1H3,(H,28,29,30)
InChIKeyWXRAOWDHJJPJTJ-UHFFFAOYSA-N
MW430.87 g/mol
LogP5.63
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 71180597) has the molecular formula C23H16ClFN6 and a molecular weight of 430.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID71180597
Molecular FormulaC23H16ClFN6
Molecular Weight430.87 g/mol
Exact Mass430.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine
SMILESCn1cc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cn1
InChIInChI=1S/C23H16ClFN6/c1-31-13-16(12-27-31)14-4-6-18-21(9-14)29-22(15-3-2-8-26-11-15)30-23(18)28-17-5-7-20(25)19(24)10-17/h2-13H,1H3,(H,28,29,30)
InChIKeyWXRAOWDHJJPJTJ-UHFFFAOYSA-N
XLogP5.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine (CID 71180597) is N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine is Cn1cc(-c2ccc3c(Nc4ccc(F)c(Cl)c4)nc(-c4cccnc4)nc3c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is WXRAOWDHJJPJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6/c1-31-13-16(12-27-31)14-4-6-18-21(9-14)29-22(15-3-2-8-26-11-15)30-23(18)28-17-5-7-20(25)19(24)10-17/h2-13H,1H3,(H,28,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 430.87 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 71180597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).