3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide

C22H25N5O2 — CID 54060274

IUPAC3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide
SMILESCC(C)c1ccc2ncn(C=CC(=O)NCCCNc3ccccn3)c(=O)c2c1
InChIInChI=1S/C22H25N5O2/c1-16(2)17-7-8-19-18(14-17)22(29)27(15-26-19)13-9-21(28)25-12-5-11-24-20-6-3-4-10-23-20/h3-4,6-10,13-16H,5,11-12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyLZEZELWIXJQWNI-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.00
Rot. Bonds8

About 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide

3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide (PubChem CID 54060274) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide
PubChem CID54060274
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide
SMILESCC(C)c1ccc2ncn(C=CC(=O)NCCCNc3ccccn3)c(=O)c2c1
InChIInChI=1S/C22H25N5O2/c1-16(2)17-7-8-19-18(14-17)22(29)27(15-26-19)13-9-21(28)25-12-5-11-24-20-6-3-4-10-23-20/h3-4,6-10,13-16H,5,11-12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyLZEZELWIXJQWNI-UHFFFAOYSA-N
XLogP3.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[2-(pyridin-2-ylamino)propyl]prop-2-enamide
CID 23313618
3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 54371186
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxo-6-propan-2-ylquinazolin-3-yl)prop-2-enamide
CID 12881345
(E)-3-(6-hydroxy-4-oxoquinazolin-3-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 23313644
(E)-N-[3-(pyridin-2-ylamino)propyl]-3-quinoxalin-2-ylprop-2-enamide
CID 75533565
2-[(4-oxo-6-propan-2-ylquinazolin-3-yl)methylidene]-6-pyridin-3-ylhexanamide
CID 70467134
4-(methylamino)-N-[4-(pyridin-2-ylamino)butyl]butanamide;dihydrochloride
CID 119874666
1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 112837810
3-amino-2-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]propanamide;dihydrochloride
CID 119874678
2-amino-2-(4-methylphenyl)-N-[4-(pyridin-2-ylamino)butyl]acetamide;dihydrochloride
CID 120670104
(2S)-2-amino-4-methyl-N-[4-(pyridin-2-ylamino)butyl]pentanamide;dihydrochloride
CID 119874722
(E)-3-(4-oxoquinazolin-3-yl)prop-2-enoic acid
CID 12841549

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide?
The IUPAC name of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide (CID 54060274) is 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide.
What is the SMILES notation for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide?
The canonical SMILES for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide is CC(C)c1ccc2ncn(C=CC(=O)NCCCNc3ccccn3)c(=O)c2c1.
What is the InChIKey of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide?
The InChIKey is LZEZELWIXJQWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(2)17-7-8-19-18(14-17)22(29)27(15-26-19)13-9-21(28)25-12-5-11-24-20-6-3-4-10-23-20/h3-4,6-10,13-16H,5,11-12H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide?
3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-[3-(pyridin-2-ylamino)propyl]prop-2-enamide is sourced from PubChem (CID 54060274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).