[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol

C23H27N5O — CID 142163876

IUPAC[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol
SMILESC=C(/C=C(/C)NCCC)Nc1nc(Nc2cccc(CO)c2)nc2ccccc12
InChIInChI=1S/C23H27N5O/c1-4-12-24-16(2)13-17(3)25-22-20-10-5-6-11-21(20)27-23(28-22)26-19-9-7-8-18(14-19)15-29/h5-11,13-14,24,29H,3-4,12,15H2,1-2H3,(H2,25,26,27,28)/b16-13-
InChIKeyJMECQJVGQJLCLO-SSZFMOIBSA-N
MW389.50 g/mol
LogP4.69
Rot. Bonds9

About [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol

[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol (PubChem CID 142163876) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol
PubChem CID142163876
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol
SMILESC=C(/C=C(/C)NCCC)Nc1nc(Nc2cccc(CO)c2)nc2ccccc12
InChIInChI=1S/C23H27N5O/c1-4-12-24-16(2)13-17(3)25-22-20-10-5-6-11-21(20)27-23(28-22)26-19-9-7-8-18(14-19)15-29/h5-11,13-14,24,29H,3-4,12,15H2,1-2H3,(H2,25,26,27,28)/b16-13-
InChIKeyJMECQJVGQJLCLO-SSZFMOIBSA-N
XLogP4.69
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol with MolForge

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Related Compounds

(3Z)-2-N-[2-(2-methylphenyl)quinazolin-4-yl]-4-N-propylpenta-1,3-diene-2,4-diamine
CID 142128440
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
2-[[2-(3-acetamidoanilino)quinazolin-4-yl]amino]acetic acid
CID 91963942
3-[[4-(2-hydroxyethylamino)quinazolin-2-yl]amino]phenol chloride
CID 53351223
2-N-(4-fluorophenyl)-4-N-propylquinazoline-2,4-diamine
CID 91966173
4-N-benzyl-2-N-(3-chlorophenyl)quinazoline-2,4-diamine;hydrochloride
CID 44658873
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549
2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
CID 91963906
[3-[(2,7-dimethylacridin-9-yl)amino]phenyl]methanol
CID 19749137
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-propylquinazoline-2,4-diamine
CID 91966285
3-[[4-(propan-2-ylamino)quinazolin-2-yl]amino]benzoic acid
CID 91966067

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol (CID 142163876) is [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol is C=C(/C=C(/C)NCCC)Nc1nc(Nc2cccc(CO)c2)nc2ccccc12.
What is the InChIKey of [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol?
The InChIKey is JMECQJVGQJLCLO-SSZFMOIBSA-N. The full InChI is InChI=1S/C23H27N5O/c1-4-12-24-16(2)13-17(3)25-22-20-10-5-6-11-21(20)27-23(28-22)26-19-9-7-8-18(14-19)15-29/h5-11,13-14,24,29H,3-4,12,15H2,1-2H3,(H2,25,26,27,28)/b16-13-.
What are the key properties of [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol?
[3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol has a molecular weight of 389.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[(3Z)-4-(propylamino)penta-1,3-dien-2-yl]amino]quinazolin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 142163876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).