methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

C17H19N5O3 — CID 144954886

IUPACmethyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C17H19N5O3/c1-19-15-14-12(20-17(18)21-15)6-7-22(14)9-11-5-4-10(16(23)25-3)8-13(11)24-2/h4-8H,9H2,1-3H3,(H3,18,19,20,21)
InChIKeyLYAJHADQQAPPHL-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.90
Rot. Bonds5

About methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate

methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (PubChem CID 144954886) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
PubChem CID144954886
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Namemethyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate
SMILESCNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12
InChIInChI=1S/C17H19N5O3/c1-19-15-14-12(20-17(18)21-15)6-7-22(14)9-11-5-4-10(16(23)25-3)8-13(11)24-2/h4-8H,9H2,1-3H3,(H3,18,19,20,21)
InChIKeyLYAJHADQQAPPHL-UHFFFAOYSA-N
XLogP1.90
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902376
1-(3-{[2-(4-Amino-furazan-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)ethanone
CID 11772907
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76903329
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 117779854
US10087188, Example 172
CID 121455794
8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
2-ethoxy-N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
CID 7080312
3-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11068509
2-Methoxy-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11111280
7-(4-methoxyphenyl)-2-[4-(piperidin-1-ylcarbonyl)phenyl]-3H-imidazo[4,5-b]pyridine
CID 16122967
3-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]-N-phenylbenzamide
CID 52942278
[4-[8-Amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-phenylmethanone
CID 57960964

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate (CID 144954886) is methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is CNc1nc(N)nc2ccn(Cc3ccc(C(=O)OC)cc3OC)c12.
What is the InChIKey of methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
The InChIKey is LYAJHADQQAPPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-19-15-14-12(20-17(18)21-15)6-7-22(14)9-11-5-4-10(16(23)25-3)8-13(11)24-2/h4-8H,9H2,1-3H3,(H3,18,19,20,21).
What are the key properties of methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate?
methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate has a molecular weight of 341.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-4-(methylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate is sourced from PubChem (CID 144954886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).