2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C30H31N7 — CID 145245862

IUPAC2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(C5=CCC=C5)cncc4[nH]3)n[nH]c2cn1)NC(=C)CN(C)C
InChIInChI=1S/C30H31N7/c1-6-20(12-22(7-2)33-19(3)18-37(4)5)26-14-24-29(17-32-26)35-36-30(24)27-13-23-25(21-10-8-9-11-21)15-31-16-28(23)34-27/h6-8,10-17,33-34H,2-3,9,18H2,1,4-5H3,(H,35,36)/b20-6+,22-12+
InChIKeyTYTWRNBLYCWCKW-YRORKPJQSA-N
MW489.63 g/mol
LogP5.98
Rot. Bonds9

About 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine

2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 145245862) has the molecular formula C30H31N7 and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
PubChem CID145245862
Molecular FormulaC30H31N7
Molecular Weight489.63 g/mol
Exact Mass489.26
IUPAC Name2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(C5=CCC=C5)cncc4[nH]3)n[nH]c2cn1)NC(=C)CN(C)C
InChIInChI=1S/C30H31N7/c1-6-20(12-22(7-2)33-19(3)18-37(4)5)26-14-24-29(17-32-26)35-36-30(24)27-13-23-25(21-10-8-9-11-21)15-31-16-28(23)34-27/h6-8,10-17,33-34H,2-3,9,18H2,1,4-5H3,(H,35,36)/b20-6+,22-12+
InChIKeyTYTWRNBLYCWCKW-YRORKPJQSA-N
XLogP5.98
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine with MolForge

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Related Compounds

1-N,1-N-dimethyl-2-N-[(3E,5E)-5-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]prop-2-ene-1,2-diamine
CID 145246163
(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 145246281
(3E,5E)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145246109
(3E,5E)-N-(3-methylpent-1-en-2-yl)-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145246111
(3E,5E)-N-but-1-en-2-yl-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252481
(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252595
(3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 145254449
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145247776
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide
CID 137033266
(2E,4E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 137087673
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145246863
(3E,5E)-5-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145035518

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The IUPAC name of 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 145245862) is 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine.
What is the SMILES notation for 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The canonical SMILES for 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(C5=CCC=C5)cncc4[nH]3)n[nH]c2cn1)NC(=C)CN(C)C.
What is the InChIKey of 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
The InChIKey is TYTWRNBLYCWCKW-YRORKPJQSA-N. The full InChI is InChI=1S/C30H31N7/c1-6-20(12-22(7-2)33-19(3)18-37(4)5)26-14-24-29(17-32-26)35-36-30(24)27-13-23-25(21-10-8-9-11-21)15-31-16-28(23)34-27/h6-8,10-17,33-34H,2-3,9,18H2,1,4-5H3,(H,35,36)/b20-6+,22-12+.
What are the key properties of 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine?
2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 489.63 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145245862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).