N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide

C20H16N6O — CID 122186132

IUPACN-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccn[nH]3)c3ccccc3n2)c1
InChIInChI=1S/C20H16N6O/c1-2-18(27)22-14-7-5-6-13(12-14)19-23-16-9-4-3-8-15(16)20(25-19)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
InChIKeyJKMKOWWGHUKUTE-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.89
Rot. Bonds5

About N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide

N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide (PubChem CID 122186132) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide
PubChem CID122186132
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC NameN-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccn[nH]3)c3ccccc3n2)c1
InChIInChI=1S/C20H16N6O/c1-2-18(27)22-14-7-5-6-13(12-14)19-23-16-9-4-3-8-15(16)20(25-19)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
InChIKeyJKMKOWWGHUKUTE-UHFFFAOYSA-N
XLogP3.89
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide (CID 122186132) is N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccn[nH]3)c3ccccc3n2)c1.
What is the InChIKey of N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide?
The InChIKey is JKMKOWWGHUKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-2-18(27)22-14-7-5-6-13(12-14)19-23-16-9-4-3-8-15(16)20(25-19)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26).
What are the key properties of N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide?
N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide has a molecular weight of 356.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122186132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).