1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine

C36H35FN10O — CID 176913816

IUPAC1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5F)cccc43)ncnc2c1)Nc1ccncc1
InChIInChI=1S/C36H35FN10O/c37-33-29(7-4-9-32(33)48-19-5-17-46-15-1-2-16-46)27-6-3-8-31-28(27)12-18-47(31)35-34-30(43-24-44-35)20-25(21-40-34)22-41-36(42-23-38)45-26-10-13-39-14-11-26/h3-4,6-11,13-14,20-21,24H,1-2,5,12,15-19,22H2,(H2,39,41,42,45)
InChIKeyBZJDOBMRJDKBBB-UHFFFAOYSA-N
MW642.74 g/mol
LogP5.82
Rot. Bonds10

About 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 176913816) has the molecular formula C36H35FN10O and a molecular weight of 642.74 g/mol. Its IUPAC name is 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
PubChem CID176913816
Molecular FormulaC36H35FN10O
Molecular Weight642.74 g/mol
Exact Mass642.30
IUPAC Name1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5F)cccc43)ncnc2c1)Nc1ccncc1
InChIInChI=1S/C36H35FN10O/c37-33-29(7-4-9-32(33)48-19-5-17-46-15-1-2-16-46)27-6-3-8-31-28(27)12-18-47(31)35-34-30(43-24-44-35)20-25(21-40-34)22-41-36(42-23-38)45-26-10-13-39-14-11-26/h3-4,6-11,13-14,20-21,24H,1-2,5,12,15-19,22H2,(H2,39,41,42,45)
InChIKeyBZJDOBMRJDKBBB-UHFFFAOYSA-N
XLogP5.82
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine with MolForge

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Related Compounds

N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
3-[8-Amino-1-(4-ethoxy-8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71763140
N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide;hydrochloride
CID 49860621
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663751
N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10275985
N-(2,6-dimethylphenyl)-5-[3-(1-methylpiperidin-3-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 11178204
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-3H-imidazo[4,5-c]pyridin-2-amine
CID 24983298
N-(4-(3-(2-(2-(1-methylpyrrolidin-2-yl)ethylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983299
5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44554434
2-(benzimidazol-1-yl)-9-(5-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 46879423
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(7-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 46879484

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine (CID 176913816) is 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1cnc2c(N3CCc4c(-c5cccc(OCCCN6CCCC6)c5F)cccc43)ncnc2c1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is BZJDOBMRJDKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN10O/c37-33-29(7-4-9-32(33)48-19-5-17-46-15-1-2-16-46)27-6-3-8-31-28(27)12-18-47(31)35-34-30(43-24-44-35)20-25(21-40-34)22-41-36(42-23-38)45-26-10-13-39-14-11-26/h3-4,6-11,13-14,20-21,24H,1-2,5,12,15-19,22H2,(H2,39,41,42,45).
What are the key properties of 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 642.74 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[4-[2-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 176913816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).