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

C35H33FN10O — CID 176913804

IUPAC1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
SMILESCN1CC[C@@H](COc2cccc(-c3cccc4c3CCN4c3ncnc4cc(C/N=C(\NC#N)Nc5ccncc5)cnc34)c2F)C1
InChIInChI=1S/C35H33FN10O/c1-45-14-10-23(19-45)20-47-31-7-3-5-28(32(31)36)26-4-2-6-30-27(26)11-15-46(30)34-33-29(42-22-43-34)16-24(17-39-33)18-40-35(41-21-37)44-25-8-12-38-13-9-25/h2-9,12-13,16-17,22-23H,10-11,14-15,18-20H2,1H3,(H2,38,40,41,44)/t23-/m1/s1
InChIKeyVDDRJGVAYUWGPP-HSZRJFAPSA-N
MW628.72 g/mol
LogP5.29
Rot. Bonds8

About 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 176913804) has the molecular formula C35H33FN10O and a molecular weight of 628.72 g/mol. Its IUPAC name is 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
PubChem CID176913804
Molecular FormulaC35H33FN10O
Molecular Weight628.72 g/mol
Exact Mass628.28
IUPAC Name1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine
SMILESCN1CC[C@@H](COc2cccc(-c3cccc4c3CCN4c3ncnc4cc(C/N=C(\NC#N)Nc5ccncc5)cnc34)c2F)C1
InChIInChI=1S/C35H33FN10O/c1-45-14-10-23(19-45)20-47-31-7-3-5-28(32(31)36)26-4-2-6-30-27(26)11-15-46(30)34-33-29(42-22-43-34)16-24(17-39-33)18-40-35(41-21-37)44-25-8-12-38-13-9-25/h2-9,12-13,16-17,22-23H,10-11,14-15,18-20H2,1H3,(H2,38,40,41,44)/t23-/m1/s1
InChIKeyVDDRJGVAYUWGPP-HSZRJFAPSA-N
XLogP5.29
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine with MolForge

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Launch Full Analysis

Related Compounds

8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
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
3-[8-Amino-1-(4-ethoxy-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71762924
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
4-(4-Benzyloxyanilino)-6-(N-methylimidazol-5-yl)pyrido[3,4-d]pyrimidine
CID 22112846
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
4-[3-[[(6S,10bR)-6-imidazo[1,2-a]pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
CID 44441089

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine (CID 176913804) is 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine is CN1CC[C@@H](COc2cccc(-c3cccc4c3CCN4c3ncnc4cc(C/N=C(\NC#N)Nc5ccncc5)cnc34)c2F)C1.
What is the InChIKey of 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is VDDRJGVAYUWGPP-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H33FN10O/c1-45-14-10-23(19-45)20-47-31-7-3-5-28(32(31)36)26-4-2-6-30-27(26)11-15-46(30)34-33-29(42-22-43-34)16-24(17-39-33)18-40-35(41-21-37)44-25-8-12-38-13-9-25/h2-9,12-13,16-17,22-23H,10-11,14-15,18-20H2,1H3,(H2,38,40,41,44)/t23-/m1/s1.
What are the key properties of 1-cyano-2-[[4-[4-[2-fluoro-3-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 628.72 g/mol, XLogP of 5.29, 8 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-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]phenyl]-2,3-dihydroindol-1-yl]pyrido[3,2-d]pyrimidin-7-yl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 176913804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).