2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C44H59FN8O — CID 176703623

IUPAC2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4nc5ccccc5n4C)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C37H47N7O.C7H12FN/c1-7-14-26-15-9-10-16-28(26)34-22-32-30(24-42(34)4)36(41-37(40-32)45-6)44-20-13-19-38-27(23-44)21-29(25(3)8-2)35-39-31-17-11-12-18-33(31)43(35)5;8-6-4-7-2-1-3-9(7)5-6/h9-12,15-18,21,34,38H,7-8,13-14,19-20,22-24H2,1-6H3;6-7H,1-5H2/b27-21-,29-25-;
InChIKeyWSSVSUVYSQRZAG-HMNNNOSISA-N
MW735.01 g/mol
LogP7.81
Rot. Bonds8

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 176703623) has the molecular formula C44H59FN8O and a molecular weight of 735.01 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID176703623
Molecular FormulaC44H59FN8O
Molecular Weight735.01 g/mol
Exact Mass734.48
IUPAC Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4nc5ccccc5n4C)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C37H47N7O.C7H12FN/c1-7-14-26-15-9-10-16-28(26)34-22-32-30(24-42(34)4)36(41-37(40-32)45-6)44-20-13-19-38-27(23-44)21-29(25(3)8-2)35-39-31-17-11-12-18-33(31)43(35)5;8-6-4-7-2-1-3-9(7)5-6/h9-12,15-18,21,34,38H,7-8,13-14,19-20,22-24H2,1-6H3;6-7H,1-5H2/b27-21-,29-25-;
InChIKeyWSSVSUVYSQRZAG-HMNNNOSISA-N
XLogP7.81
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.01
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

N-isopropyl-4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidine-1-carboxamide
CID 44573254
N-benzyl-2-(2-methoxybenzimidazol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 73052240
N-benzyl-2-(2-methylbenzimidazol-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 73052243
N-[4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 10118424
4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
CID 10183563
1-(8-{2-[4-(3-fluorophenyl)-4-piperidinyl]ethyl)-8-azabicyclo[3.2.1]oct-3-yl)-2-methyl-1H-benzimidazole
CID 58727793
1-((1R,5S)-8-{2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-2-methyl-1H-benzimidazole
CID 58728815
2-(benzimidazol-1-yl)-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-7H-purin-8-one
CID 59846523
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-pyrrolidin-3-ylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66571373
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpyrrolidin-3-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66571434
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]cyclohexyl]methyl]pyrimidin-4-amine
CID 68041661
(6S)-2-fluoro-N-(7H-purin-6-yl)-6,11-dihydrobenzimidazolo[1,2-b]isoquinolin-6-amine
CID 68186391

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 176703623) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4nc5ccccc5n4C)C3)c2CN1C.FC1CC2CCCN2C1.
What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is WSSVSUVYSQRZAG-HMNNNOSISA-N. The full InChI is InChI=1S/C37H47N7O.C7H12FN/c1-7-14-26-15-9-10-16-28(26)34-22-32-30(24-42(34)4)36(41-37(40-32)45-6)44-20-13-19-38-27(23-44)21-29(25(3)8-2)35-39-31-17-11-12-18-33(31)43(35)5;8-6-4-7-2-1-3-9(7)5-6/h9-12,15-18,21,34,38H,7-8,13-14,19-20,22-24H2,1-6H3;6-7H,1-5H2/b27-21-,29-25-;.
What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 735.01 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-4-[(3Z)-3-[(Z)-3-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enylidene]-1,4-diazepan-1-yl]-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 176703623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).