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

C30H31FN8 — CID 137087892

IUPACN-[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
SMILESC=C/C(N)=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1
InChIInChI=1S/C30H31FN8/c1-5-18(10-22(32)6-2)20-12-25-29(37-38-30(25)35-15-20)27-14-24-26(16-33-17-28(24)36-27)19-9-21(31)13-23(11-19)34-7-8-39(3)4/h5-6,9-17,34,36H,2,7-8,32H2,1,3-4H3,(H,35,37,38)/b18-5+,22-10+
InChIKeyZPFGNMQAULTJQR-HALRAGIOSA-N
MW522.63 g/mol
LogP5.71
Rot. Bonds9

About 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

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 (PubChem CID 137087892) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137087892
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC NameN-[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
SMILESC=C/C(N)=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1
InChIInChI=1S/C30H31FN8/c1-5-18(10-22(32)6-2)20-12-25-29(37-38-30(25)35-15-20)27-14-24-26(16-33-17-28(24)36-27)19-9-21(31)13-23(11-19)34-7-8-39(3)4/h5-6,9-17,34,36H,2,7-8,32H2,1,3-4H3,(H,35,37,38)/b18-5+,22-10+
InChIKeyZPFGNMQAULTJQR-HALRAGIOSA-N
XLogP5.71
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.71
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-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 with MolForge

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Related Compounds

N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145254363
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
N-[3-[2-[5-(2,3-dimethylimidazol-4-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 137040681
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-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 137088207
(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)-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
N-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137280715
N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087698
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137280778
N-[3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137115935
1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
CID 137281313
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137040458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(N)=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1.
What is the InChIKey of 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?
The InChIKey is ZPFGNMQAULTJQR-HALRAGIOSA-N. The full InChI is InChI=1S/C30H31FN8/c1-5-18(10-22(32)6-2)20-12-25-29(37-38-30(25)35-15-20)27-14-24-26(16-33-17-28(24)36-27)19-9-21(31)13-23(11-19)34-7-8-39(3)4/h5-6,9-17,34,36H,2,7-8,32H2,1,3-4H3,(H,35,37,38)/b18-5+,22-10+.
What are the key properties of 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?
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 has a molecular weight of 522.63 g/mol, XLogP of 5.71, 9 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-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 is sourced from PubChem (CID 137087892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).