6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine

C17H18N6 — CID 136620741

IUPAC6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESC=C(/C=C(N)\C=C/C)c1cc2[nH]c(N)nc(N)c2c2ccnc12
InChIInChI=1S/C17H18N6/c1-3-4-10(18)7-9(2)12-8-13-14(11-5-6-21-15(11)12)16(19)23-17(20)22-13/h3-8H,2,18-19H2,1H3,(H3,20,22,23)/b4-3-,10-7+
InChIKeyHVVDTJLBHMUGGG-HQGAUJLMSA-N
MW306.37 g/mol
LogP2.71
Rot. Bonds3

About 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine

6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 136620741) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID136620741
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESC=C(/C=C(N)\C=C/C)c1cc2[nH]c(N)nc(N)c2c2ccnc12
InChIInChI=1S/C17H18N6/c1-3-4-10(18)7-9(2)12-8-13-14(11-5-6-21-15(11)12)16(19)23-17(20)22-13/h3-8H,2,18-19H2,1H3,(H3,20,22,23)/b4-3-,10-7+
InChIKeyHVVDTJLBHMUGGG-HQGAUJLMSA-N
XLogP2.71
TPSA119.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 136620741) is 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine is C=C(/C=C(N)\C=C/C)c1cc2[nH]c(N)nc(N)c2c2ccnc12.
What is the InChIKey of 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is HVVDTJLBHMUGGG-HQGAUJLMSA-N. The full InChI is InChI=1S/C17H18N6/c1-3-4-10(18)7-9(2)12-8-13-14(11-5-6-21-15(11)12)16(19)23-17(20)22-13/h3-8H,2,18-19H2,1H3,(H3,20,22,23)/b4-3-,10-7+.
What are the key properties of 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine?
6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 306.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-4-aminohepta-1,3,5-trien-2-yl]-4H-pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 136620741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).