(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C27H29N5 — CID 145245496

IUPAC(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4ccccc4[nH]3)c2c1)NC(=C)CCCC
InChIInChI=1S/C27H29N5/c1-5-8-11-18(4)29-22(7-3)14-19(6-2)21-15-23-26(31-32-27(23)28-17-21)25-16-20-12-9-10-13-24(20)30-25/h6-7,9-10,12-17,29-30H,3-5,8,11H2,1-2H3,(H,28,31,32)/b19-6+,22-14+
InChIKeyVNXNGUNHAGLLTQ-VPRIHQAKSA-N
MW423.56 g/mol
LogP6.87
Rot. Bonds9

About (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145245496) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
PubChem CID145245496
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4ccccc4[nH]3)c2c1)NC(=C)CCCC
InChIInChI=1S/C27H29N5/c1-5-8-11-18(4)29-22(7-3)14-19(6-2)21-15-23-26(31-32-27(23)28-17-21)25-16-20-12-9-10-13-24(20)30-25/h6-7,9-10,12-17,29-30H,3-5,8,11H2,1-2H3,(H,28,31,32)/b19-6+,22-14+
InChIKeyVNXNGUNHAGLLTQ-VPRIHQAKSA-N
XLogP6.87
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine with MolForge

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Related Compounds

(3E,5E)-5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145248603
(2E,4E)-2-ethenyl-N-ethyl-4-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145245467
(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 154654848
(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145247139
(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145247083
(3E,5E)-N-hex-1-en-2-yl-5-[3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252223
(3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145250435
(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145247074
(3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145254178
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145248546
(2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145247182
(3E,5E)-N-hex-1-en-2-yl-5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145254419

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145245496) is (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4ccccc4[nH]3)c2c1)NC(=C)CCCC.
What is the InChIKey of (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
The InChIKey is VNXNGUNHAGLLTQ-VPRIHQAKSA-N. The full InChI is InChI=1S/C27H29N5/c1-5-8-11-18(4)29-22(7-3)14-19(6-2)21-15-23-26(31-32-27(23)28-17-21)25-16-20-12-9-10-13-24(20)30-25/h6-7,9-10,12-17,29-30H,3-5,8,11H2,1-2H3,(H,28,31,32)/b19-6+,22-14+.
What are the key properties of (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?
(3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 423.56 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-hex-1-en-2-yl-5-[3-(1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145245496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).