3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal

C27H28FN7O2 — CID 123691549

IUPAC3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal
SMILESCCC(Nc1nc(N)nc(C)c1C=C(C=O)CN)c1nc2cccc(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN7O2/c1-4-21(32-24-20(12-17(13-29)14-36)16(3)31-27(30)34-24)25-33-22-7-5-6-15(2)23(22)26(37)35(25)19-10-8-18(28)9-11-19/h5-12,14,21H,4,13,29H2,1-3H3,(H3,30,31,32,34)
InChIKeyIIDAXOXSINIKLZ-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.62
Rot. Bonds8

About 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal

3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal (PubChem CID 123691549) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal.

Molecular Properties

Compound Name3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal
PubChem CID123691549
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal
SMILESCCC(Nc1nc(N)nc(C)c1C=C(C=O)CN)c1nc2cccc(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C27H28FN7O2/c1-4-21(32-24-20(12-17(13-29)14-36)16(3)31-27(30)34-24)25-33-22-7-5-6-15(2)23(22)26(37)35(25)19-10-8-18(28)9-11-19/h5-12,14,21H,4,13,29H2,1-3H3,(H3,30,31,32,34)
InChIKeyIIDAXOXSINIKLZ-UHFFFAOYSA-N
XLogP3.62
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal
CID 123196159
2-[1-[[2-amino-5-[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]-6-methylpyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 144663576
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
CID 123224189
2-[1-[[2-amino-6-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123946838
(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
CID 76900810
2-[1-[[2-amino-6-methyl-5-[2-(1-methyltetrazol-5-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 123614015
2-[1-[[2-amino-6-methyl-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]pyrimidin-4-yl]amino]propyl]-5-methyl-3-phenylquinazolin-4-one
CID 76902521
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
CID 76901005
2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 137368244
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal?
The IUPAC name of 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal (CID 123691549) is 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal.
What is the SMILES notation for 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal?
The canonical SMILES for 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal is CCC(Nc1nc(N)nc(C)c1C=C(C=O)CN)c1nc2cccc(C)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal?
The InChIKey is IIDAXOXSINIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-4-21(32-24-20(12-17(13-29)14-36)16(3)31-27(30)34-24)25-33-22-7-5-6-15(2)23(22)26(37)35(25)19-10-8-18(28)9-11-19/h5-12,14,21H,4,13,29H2,1-3H3,(H3,30,31,32,34).
What are the key properties of 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal?
3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal has a molecular weight of 501.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[1-[3-(4-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]propylamino]-6-methylpyrimidin-5-yl]-2-(aminomethyl)prop-2-enal is sourced from PubChem (CID 123691549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).