3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide

C35H41N5O8P2 — CID 59073936

IUPAC3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide
SMILESCCOP(=O)(OCC)c1ccc(CNC(=O)c2cccc(-n3cc(-c4cccc(OC)c4)c4c(N)ncnc43)c2)cc1P(=O)(OCC)OCC
InChIInChI=1S/C35H41N5O8P2/c1-6-45-49(42,46-7-2)30-17-16-24(18-31(30)50(43,47-8-3)48-9-4)21-37-35(41)26-13-10-14-27(19-26)40-22-29(25-12-11-15-28(20-25)44-5)32-33(36)38-23-39-34(32)40/h10-20,22-23H,6-9,21H2,1-5H3,(H,37,41)(H2,36,38,39)
InChIKeyWSYFUBKQOOJSNS-UHFFFAOYSA-N
MW721.69 g/mol
LogP6.39
Rot. Bonds16

About 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide

3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide (PubChem CID 59073936) has the molecular formula C35H41N5O8P2 and a molecular weight of 721.69 g/mol. Its IUPAC name is 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide
PubChem CID59073936
Molecular FormulaC35H41N5O8P2
Molecular Weight721.69 g/mol
Exact Mass721.24
IUPAC Name3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide
SMILESCCOP(=O)(OCC)c1ccc(CNC(=O)c2cccc(-n3cc(-c4cccc(OC)c4)c4c(N)ncnc43)c2)cc1P(=O)(OCC)OCC
InChIInChI=1S/C35H41N5O8P2/c1-6-45-49(42,46-7-2)30-17-16-24(18-31(30)50(43,47-8-3)48-9-4)21-37-35(41)26-13-10-14-27(19-26)40-22-29(25-12-11-15-28(20-25)44-5)32-33(36)38-23-39-34(32)40/h10-20,22-23H,6-9,21H2,1-5H3,(H,37,41)(H2,36,38,39)
InChIKeyWSYFUBKQOOJSNS-UHFFFAOYSA-N
XLogP6.39
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.69
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
3-[4-amino-7-[3-[2-(dimethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 70205863
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 101099197
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
1-N-[(3-aminophenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10293708
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
3-[6-(3-methoxyphenoxy)pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53021261
7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54542138
3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 39334024

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide?
The IUPAC name of 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide (CID 59073936) is 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide is CCOP(=O)(OCC)c1ccc(CNC(=O)c2cccc(-n3cc(-c4cccc(OC)c4)c4c(N)ncnc43)c2)cc1P(=O)(OCC)OCC.
What is the InChIKey of 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide?
The InChIKey is WSYFUBKQOOJSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O8P2/c1-6-45-49(42,46-7-2)30-17-16-24(18-31(30)50(43,47-8-3)48-9-4)21-37-35(41)26-13-10-14-27(19-26)40-22-29(25-12-11-15-28(20-25)44-5)32-33(36)38-23-39-34(32)40/h10-20,22-23H,6-9,21H2,1-5H3,(H,37,41)(H2,36,38,39).
What are the key properties of 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide?
3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide has a molecular weight of 721.69 g/mol, XLogP of 6.39, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]benzamide is sourced from PubChem (CID 59073936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).