(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine

C20H23N5 — CID 89191332

IUPAC(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine
SMILESC=C/C=C\C(=C/N)CCNc1nc(C2=CCCC=C2)nc2[nH]ccc12
InChIInChI=1S/C20H23N5/c1-2-3-7-15(14-21)10-12-22-19-17-11-13-23-20(17)25-18(24-19)16-8-5-4-6-9-16/h2-3,5,7-9,11,13-14H,1,4,6,10,12,21H2,(H2,22,23,24,25)/b7-3-,15-14+
InChIKeyOYUCGEBKJMYWCX-DHHDTUJNSA-N
MW333.44 g/mol
LogP4.08
Rot. Bonds7

About (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine

(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine (PubChem CID 89191332) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine
PubChem CID89191332
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine
SMILESC=C/C=C\C(=C/N)CCNc1nc(C2=CCCC=C2)nc2[nH]ccc12
InChIInChI=1S/C20H23N5/c1-2-3-7-15(14-21)10-12-22-19-17-11-13-23-20(17)25-18(24-19)16-8-5-4-6-9-16/h2-3,5,7-9,11,13-14H,1,4,6,10,12,21H2,(H2,22,23,24,25)/b7-3-,15-14+
InChIKeyOYUCGEBKJMYWCX-DHHDTUJNSA-N
XLogP4.08
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine?
The IUPAC name of (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine (CID 89191332) is (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine?
The canonical SMILES for (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine is C=C/C=C\C(=C/N)CCNc1nc(C2=CCCC=C2)nc2[nH]ccc12.
What is the InChIKey of (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine?
The InChIKey is OYUCGEBKJMYWCX-DHHDTUJNSA-N. The full InChI is InChI=1S/C20H23N5/c1-2-3-7-15(14-21)10-12-22-19-17-11-13-23-20(17)25-18(24-19)16-8-5-4-6-9-16/h2-3,5,7-9,11,13-14H,1,4,6,10,12,21H2,(H2,22,23,24,25)/b7-3-,15-14+.
What are the key properties of (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine?
(Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine has a molecular weight of 333.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1Z)-buta-1,3-dienyl]-N'-(2-cyclohexa-1,5-dien-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)but-1-ene-1,4-diamine is sourced from PubChem (CID 89191332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).