3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine

C32H33FN6 — CID 145250531

IUPAC3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
SMILES[H]/N=C(/c1cc2c(-c3ccc(F)cc3)ccnc2[nH]1)c1cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)cnc1N
InChIInChI=1S/C32H33FN6/c1-6-21(15-25(7-2)38-20(5)14-19(3)4)23-16-28(31(35)37-18-23)30(34)29-17-27-26(12-13-36-32(27)39-29)22-8-10-24(33)11-9-22/h6-13,15-19,34,38H,2,5,14H2,1,3-4H3,(H2,35,37)(H,36,39)/b21-6+,25-15+,34-30+
InChIKeyDZBIBXJLYIUFPH-SVXKSBCFSA-N
MW520.66 g/mol
LogP7.38
Rot. Bonds10

About 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine

3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine (PubChem CID 145250531) has the molecular formula C32H33FN6 and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
PubChem CID145250531
Molecular FormulaC32H33FN6
Molecular Weight520.66 g/mol
Exact Mass520.28
IUPAC Name3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
SMILES[H]/N=C(/c1cc2c(-c3ccc(F)cc3)ccnc2[nH]1)c1cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)cnc1N
InChIInChI=1S/C32H33FN6/c1-6-21(15-25(7-2)38-20(5)14-19(3)4)23-16-28(31(35)37-18-23)30(34)29-17-27-26(12-13-36-32(27)39-29)22-8-10-24(33)11-9-22/h6-13,15-19,34,38H,2,5,14H2,1,3-4H3,(H2,35,37)(H,36,39)/b21-6+,25-15+,34-30+
InChIKeyDZBIBXJLYIUFPH-SVXKSBCFSA-N
XLogP7.38
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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
5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine
CID 162598481
(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
3-methyl-N-[3-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-3-pyridinyl]buta-1,3-dien-2-yl]-4-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 145038601
N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 145247310
N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145308579
acetylene;5-[(2E,4E)-5-(ethenylamino)hepta-2,4,6-trien-3-yl]-3-[(4-pyridin-3-yl-1H-indol-2-yl)methyl]pyridin-2-amine;propane
CID 154655046
(3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145034279
(3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145308333
ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 145250987
2-[1-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethenyl]-N-methyl-6-(4-methyl-3-pyridinyl)pyridin-3-amine
CID 145251697
(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]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 145037833

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine?
The IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine (CID 145250531) is 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine is [H]/N=C(/c1cc2c(-c3ccc(F)cc3)ccnc2[nH]1)c1cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)cnc1N.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine?
The InChIKey is DZBIBXJLYIUFPH-SVXKSBCFSA-N. The full InChI is InChI=1S/C32H33FN6/c1-6-21(15-25(7-2)38-20(5)14-19(3)4)23-16-28(31(35)37-18-23)30(34)29-17-27-26(12-13-36-32(27)39-29)22-8-10-24(33)11-9-22/h6-13,15-19,34,38H,2,5,14H2,1,3-4H3,(H2,35,37)(H,36,39)/b21-6+,25-15+,34-30+.
What are the key properties of 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine?
3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine has a molecular weight of 520.66 g/mol, XLogP of 7.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine is sourced from PubChem (CID 145250531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).