N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine

C41H57FN8 — CID 145033837

IUPACN-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine
SMILESC=C(Nc1ccnc(-c2cc(F)cc(CCCN(C)C)c2)c1C)C(=C)c1cc(-c2cncc(N)c2)ncc1N.CC.CC(C)C1CCNCC1
InChIInChI=1S/C31H34FN7.C8H17N.C2H6/c1-19(27-15-30(37-18-28(27)34)24-14-26(33)17-35-16-24)21(3)38-29-8-9-36-31(20(29)2)23-11-22(12-25(32)13-23)7-6-10-39(4)5;1-7(2)8-3-5-9-6-4-8;1-2/h8-9,11-18H,1,3,6-7,10,33-34H2,2,4-5H3,(H,36,38);7-9H,3-6H2,1-2H3;1-2H3
InChIKeyIWTNOJHLWQEMNV-UHFFFAOYSA-N
MW680.96 g/mol
LogP8.62
Rot. Bonds11

About N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine

N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine (PubChem CID 145033837) has the molecular formula C41H57FN8 and a molecular weight of 680.96 g/mol. Its IUPAC name is N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine.

Molecular Properties

Compound NameN-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine
PubChem CID145033837
Molecular FormulaC41H57FN8
Molecular Weight680.96 g/mol
Exact Mass680.47
IUPAC NameN-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine
SMILESC=C(Nc1ccnc(-c2cc(F)cc(CCCN(C)C)c2)c1C)C(=C)c1cc(-c2cncc(N)c2)ncc1N.CC.CC(C)C1CCNCC1
InChIInChI=1S/C31H34FN7.C8H17N.C2H6/c1-19(27-15-30(37-18-28(27)34)24-14-26(33)17-35-16-24)21(3)38-29-8-9-36-31(20(29)2)23-11-22(12-25(32)13-23)7-6-10-39(4)5;1-7(2)8-3-5-9-6-4-8;1-2/h8-9,11-18H,1,3,6-7,10,33-34H2,2,4-5H3,(H,36,38);7-9H,3-6H2,1-2H3;1-2H3
InChIKeyIWTNOJHLWQEMNV-UHFFFAOYSA-N
XLogP8.62
TPSA118.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane
CID 145244878
4-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-6-[5-(2-phenylethyl)-3-pyridinyl]pyridin-3-amine
CID 145254904
3-[3-fluoro-5-[2-[5-[5-(piperidin-4-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N,N-dimethylpropan-1-amine
CID 145251318
2-[1-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-6-(5-ethyl-3-pyridinyl)-N-methylpyridin-3-amine
CID 145245303
2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
CID 145033517
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252239
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137114167
3-[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
CID 137034327
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 137280441
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137312857
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145035447
ethane;ethene;3-[5-[3-[7-[3-fluoro-5-(methylaminomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylpropan-1-amine
CID 145037742

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine?
The IUPAC name of N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine (CID 145033837) is N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine.
What is the SMILES notation for N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine?
The canonical SMILES for N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine is C=C(Nc1ccnc(-c2cc(F)cc(CCCN(C)C)c2)c1C)C(=C)c1cc(-c2cncc(N)c2)ncc1N.CC.CC(C)C1CCNCC1.
What is the InChIKey of N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine?
The InChIKey is IWTNOJHLWQEMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7.C8H17N.C2H6/c1-19(27-15-30(37-18-28(27)34)24-14-26(33)17-35-16-24)21(3)38-29-8-9-36-31(20(29)2)23-11-22(12-25(32)13-23)7-6-10-39(4)5;1-7(2)8-3-5-9-6-4-8;1-2/h8-9,11-18H,1,3,6-7,10,33-34H2,2,4-5H3,(H,36,38);7-9H,3-6H2,1-2H3;1-2H3.
What are the key properties of N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine?
N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine has a molecular weight of 680.96 g/mol, XLogP of 8.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-2-(5-amino-3-pyridinyl)-4-pyridinyl]buta-1,3-dien-2-yl]-2-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3-methylpyridin-4-amine;ethane;4-propan-2-ylpiperidine is sourced from PubChem (CID 145033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).