3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one

C24H23F3N8O — CID 90063399

IUPAC3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESC=C/C=C(\C=C/C)Nn1c(C(CC)Nc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C24H23F3N8O/c1-4-8-14(9-5-2)34-35-22(16(6-3)32-21-19-20(29-12-28-19)30-13-31-21)33-17-11-7-10-15(24(25,26)27)18(17)23(35)36/h4-5,7-13,16,34H,1,6H2,2-3H3,(H2,28,29,30,31,32)/b9-5-,14-8+
InChIKeyYQPKNYKGTZBOHJ-OQGBNFCBSA-N
MW496.50 g/mol
LogP4.83
Rot. Bonds8

About 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one

3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 90063399) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
PubChem CID90063399
Molecular FormulaC24H23F3N8O
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESC=C/C=C(\C=C/C)Nn1c(C(CC)Nc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C24H23F3N8O/c1-4-8-14(9-5-2)34-35-22(16(6-3)32-21-19-20(29-12-28-19)30-13-31-21)33-17-11-7-10-15(24(25,26)27)18(17)23(35)36/h4-5,7-13,16,34H,1,6H2,2-3H3,(H2,28,29,30,31,32)/b9-5-,14-8+
InChIKeyYQPKNYKGTZBOHJ-OQGBNFCBSA-N
XLogP4.83
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (CID 90063399) is 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is C=C/C=C(\C=C/C)Nn1c(C(CC)Nc2ncnc3nc[nH]c23)nc2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YQPKNYKGTZBOHJ-OQGBNFCBSA-N. The full InChI is InChI=1S/C24H23F3N8O/c1-4-8-14(9-5-2)34-35-22(16(6-3)32-21-19-20(29-12-28-19)30-13-31-21)33-17-11-7-10-15(24(25,26)27)18(17)23(35)36/h4-5,7-13,16,34H,1,6H2,2-3H3,(H2,28,29,30,31,32)/b9-5-,14-8+.
What are the key properties of 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 496.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90063399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).