(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol

C18H21FN4O — CID 143569431

IUPAC(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol
SMILESC=C(F)/C(=C(O)\C=C/C)c1nc(NCC(C)N)c2ccccc2n1
InChIInChI=1S/C18H21FN4O/c1-4-7-15(24)16(12(3)19)18-22-14-9-6-5-8-13(14)17(23-18)21-10-11(2)20/h4-9,11,24H,3,10,20H2,1-2H3,(H,21,22,23)/b7-4-,16-15-
InChIKeyZHXMXLLNTLOCTJ-RQBSCIGTSA-N
MW328.39 g/mol
LogP3.72
Rot. Bonds6

About (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol

(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol (PubChem CID 143569431) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol
PubChem CID143569431
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol
SMILESC=C(F)/C(=C(O)\C=C/C)c1nc(NCC(C)N)c2ccccc2n1
InChIInChI=1S/C18H21FN4O/c1-4-7-15(24)16(12(3)19)18-22-14-9-6-5-8-13(14)17(23-18)21-10-11(2)20/h4-9,11,24H,3,10,20H2,1-2H3,(H,21,22,23)/b7-4-,16-15-
InChIKeyZHXMXLLNTLOCTJ-RQBSCIGTSA-N
XLogP3.72
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(2R)-2-aminopropyl]amino]quinazolin-2-yl]-3,4-difluorophenol
CID 135898981
2-[4-[[(2R)-2-aminopropyl]amino]quinazolin-2-yl]benzene-1,4-diol
CID 135898999
4-N-(2-methylpropyl)quinazoline-2,4-diamine
CID 80770158
4-[(2-hydrazinylquinazolin-4-yl)amino]-3-methylbutan-1-ol
CID 80922127
2-N-methyl-4-N-(2-methylpropyl)quinazoline-2,4-diamine
CID 80770166
N-(2,3-dimethylbutyl)-2-hydrazinylquinazolin-4-amine
CID 80917863
2-hydrazinyl-N-(3-methyl-2-propan-2-ylbutyl)quinazolin-4-amine
CID 102908996
(2E,4Z)-4-[4-(2-aminoethylamino)quinazolin-2-yl]-6-chlorohepta-2,4,6-trien-3-ol
CID 143569346
(2S)-1-[(2-chloroquinazolin-4-yl)amino]propan-2-ol
CID 42149810
N-(2-methylpropyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 155520248
4-[(2-chloroquinazolin-4-yl)amino]-3-methylbutan-1-ol
CID 66109317
1-[(2-aminoquinazolin-4-yl)amino]-3-ethylpentan-2-ol
CID 106288982

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol (CID 143569431) is (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol is C=C(F)/C(=C(O)\C=C/C)c1nc(NCC(C)N)c2ccccc2n1.
What is the InChIKey of (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol?
The InChIKey is ZHXMXLLNTLOCTJ-RQBSCIGTSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-4-7-15(24)16(12(3)19)18-22-14-9-6-5-8-13(14)17(23-18)21-10-11(2)20/h4-9,11,24H,3,10,20H2,1-2H3,(H,21,22,23)/b7-4-,16-15-.
What are the key properties of (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol?
(3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol has a molecular weight of 328.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-[4-(2-aminopropylamino)quinazolin-2-yl]-2-fluorohepta-1,3,5-trien-4-ol is sourced from PubChem (CID 143569431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).