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

C20H15N5 — CID 127045267

IUPACN-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C20H15N5/c1-3-14-5-4-6-17(9-14)24-20-18-10-15(16-11-23-25(2)12-16)7-8-19(18)21-13-22-20/h1,4-13H,2H3,(H,21,22,24)
InChIKeyGJDYHVMPMKOHGG-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.76
Rot. Bonds3

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

N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 127045267) has the molecular formula C20H15N5 and a molecular weight of 325.38 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
PubChem CID127045267
Molecular FormulaC20H15N5
Molecular Weight325.38 g/mol
Exact Mass325.13
IUPAC NameN-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1
InChIInChI=1S/C20H15N5/c1-3-14-5-4-6-17(9-14)24-20-18-10-15(16-11-23-25(2)12-16)7-8-19(18)21-13-22-20/h1,4-13H,2H3,(H,21,22,24)
InChIKeyGJDYHVMPMKOHGG-UHFFFAOYSA-N
XLogP3.76
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 127045267) is N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3ccc(-c4cnn(C)c4)cc23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is GJDYHVMPMKOHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5/c1-3-14-5-4-6-17(9-14)24-20-18-10-15(16-11-23-25(2)12-16)7-8-19(18)21-13-22-20/h1,4-13H,2H3,(H,21,22,24).
What are the key properties of N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine?
N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 325.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 127045267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).