N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine

C18H13ClFN5 — CID 127043295

IUPACN-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESCn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C18H13ClFN5/c1-25-9-12(8-23-25)11-2-5-17-14(6-11)18(22-10-21-17)24-13-3-4-16(20)15(19)7-13/h2-10H,1H3,(H,21,22,24)
InChIKeyMSSFKFFUKSRZMQ-UHFFFAOYSA-N
MW353.79 g/mol
LogP4.57
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 127043295) has the molecular formula C18H13ClFN5 and a molecular weight of 353.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
PubChem CID127043295
Molecular FormulaC18H13ClFN5
Molecular Weight353.79 g/mol
Exact Mass353.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESCn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIInChI=1S/C18H13ClFN5/c1-25-9-12(8-23-25)11-2-5-17-14(6-11)18(22-10-21-17)24-13-3-4-16(20)15(19)7-13/h2-10H,1H3,(H,21,22,24)
InChIKeyMSSFKFFUKSRZMQ-UHFFFAOYSA-N
XLogP4.57
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 54.57
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)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 127043295) is N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine is Cn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is MSSFKFFUKSRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5/c1-25-9-12(8-23-25)11-2-5-17-14(6-11)18(22-10-21-17)24-13-3-4-16(20)15(19)7-13/h2-10H,1H3,(H,21,22,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 353.79 g/mol, XLogP of 4.57, 3 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)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 127043295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).