(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid

C40H37FN6O5 — CID 102397694

IUPAC(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid
SMILESCOc1ccc(C(NCC/C(CC(=O)O)=C(/F)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37FN6O5/c1-51-32-17-13-30(14-18-32)40(29-11-7-4-8-12-29,31-15-19-33(52-2)20-16-31)45-22-21-28(23-35(48)49)34(41)24-47-26-44-36-37(42-25-43-38(36)47)46-39(50)27-9-5-3-6-10-27/h3-20,25-26,45H,21-24H2,1-2H3,(H,48,49)(H,42,43,46,50)/b34-28-
InChIKeyAHIYCMSOGWHHJR-BFYITVNDSA-N
MW700.77 g/mol
LogP6.77
Rot. Bonds15

About (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid

(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid (PubChem CID 102397694) has the molecular formula C40H37FN6O5 and a molecular weight of 700.77 g/mol. Its IUPAC name is (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid
PubChem CID102397694
Molecular FormulaC40H37FN6O5
Molecular Weight700.77 g/mol
Exact Mass700.28
IUPAC Name(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid
SMILESCOc1ccc(C(NCC/C(CC(=O)O)=C(/F)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H37FN6O5/c1-51-32-17-13-30(14-18-32)40(29-11-7-4-8-12-29,31-15-19-33(52-2)20-16-31)45-22-21-28(23-35(48)49)34(41)24-47-26-44-36-37(42-25-43-38(36)47)46-39(50)27-9-5-3-6-10-27/h3-20,25-26,45H,21-24H2,1-2H3,(H,48,49)(H,42,43,46,50)/b34-28-
InChIKeyAHIYCMSOGWHHJR-BFYITVNDSA-N
XLogP6.77
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-fluoro-3-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pent-3-enoic acid
CID 135466862
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 175033550
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2S,4S,5R)-2-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 142650677
N-[9-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxymethyl]purin-6-yl]-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 71229213
N-[9-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]-fluoromethyl]-3,4-dihydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 91493913

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid?
The IUPAC name of (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid (CID 102397694) is (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid.
What is the SMILES notation for (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid?
The canonical SMILES for (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid is COc1ccc(C(NCC/C(CC(=O)O)=C(/F)Cn2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid?
The InChIKey is AHIYCMSOGWHHJR-BFYITVNDSA-N. The full InChI is InChI=1S/C40H37FN6O5/c1-51-32-17-13-30(14-18-32)40(29-11-7-4-8-12-29,31-15-19-33(52-2)20-16-31)45-22-21-28(23-35(48)49)34(41)24-47-26-44-36-37(42-25-43-38(36)47)46-39(50)27-9-5-3-6-10-27/h3-20,25-26,45H,21-24H2,1-2H3,(H,48,49)(H,42,43,46,50)/b34-28-.
What are the key properties of (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid?
(Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid has a molecular weight of 700.77 g/mol, XLogP of 6.77, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(6-benzamidopurin-9-yl)-3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]ethyl]-4-fluoropent-3-enoic acid is sourced from PubChem (CID 102397694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).