N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C33H37FN8 — CID 145248592

IUPACN-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)nccc4[nH]3)c2c1)CNCC
InChIInChI=1S/C33H37FN8/c1-6-21(19-35-8-3)13-22(7-2)24-16-28-32(40-41-33(28)38-20-24)30-18-27-29(39-30)9-10-37-31(27)23-14-25(34)17-26(15-23)36-11-12-42(4)5/h6-7,9-10,13-18,20,35-36,39H,1,8,11-12,19H2,2-5H3,(H,38,40,41)/b21-13+,22-7+
InChIKeyIIJQFJFAIJQPJO-MWUAKDQNSA-N
MW564.71 g/mol
LogP6.41
Rot. Bonds12

About N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145248592) has the molecular formula C33H37FN8 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145248592
Molecular FormulaC33H37FN8
Molecular Weight564.71 g/mol
Exact Mass564.31
IUPAC NameN-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)nccc4[nH]3)c2c1)CNCC
InChIInChI=1S/C33H37FN8/c1-6-21(19-35-8-3)13-22(7-2)24-16-28-32(40-41-33(28)38-20-24)30-18-27-29(39-30)9-10-37-31(27)23-14-25(34)17-26(15-23)36-11-12-42(4)5/h6-7,9-10,13-18,20,35-36,39H,1,8,11-12,19H2,2-5H3,(H,38,40,41)/b21-13+,22-7+
InChIKeyIIJQFJFAIJQPJO-MWUAKDQNSA-N
XLogP6.41
TPSA97.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

(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
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087892
(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
(2E,4E)-2-ethenyl-N-ethyl-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
CID 145038265
(2E,4E)-2-ethenyl-N-ethyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145252181
(2E)-2-ethenyl-4-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylpenta-2,4-dien-1-amine
CID 145248294
1-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145248485
N-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-N-methylsulfonylmethanesulfonamide
CID 137145197
(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
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137281436
N-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136945067
(3E,5E)-N,N-dimethyl-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145248326

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145248592) is N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)nccc4[nH]3)c2c1)CNCC.
What is the InChIKey of N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IIJQFJFAIJQPJO-MWUAKDQNSA-N. The full InChI is InChI=1S/C33H37FN8/c1-6-21(19-35-8-3)13-22(7-2)24-16-28-32(40-41-33(28)38-20-24)30-18-27-29(39-30)9-10-37-31(27)23-14-25(34)17-26(15-23)36-11-12-42(4)5/h6-7,9-10,13-18,20,35-36,39H,1,8,11-12,19H2,2-5H3,(H,38,40,41)/b21-13+,22-7+.
What are the key properties of N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 564.71 g/mol, XLogP of 6.41, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145248592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).