methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate

C15H14ClN5O2 — CID 169490978

IUPACmethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKeyXVYLJBSLJNNBSX-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate

methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate (PubChem CID 169490978) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
PubChem CID169490978
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Namemethyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20)
InChIKeyXVYLJBSLJNNBSX-UHFFFAOYSA-N
XLogP2.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Butoxy-8-hydroxy-9-(3-methoxycarbonylbenzyl)adenine
CID 10317115
4-(4-Phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carboxylic acid methyl ester
CID 10454772
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
Methyl 3-(7~{h}-Purin-6-Ylcarbamoyl)benzoate
CID 123132879
4-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 163215940
3-[2-Chloranyl-6-(methylamino)purin-9-yl]benzoic acid
CID 169449345
3-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzamide
CID 169449355
3-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]-~{N}-methyl-benzamide
CID 169490981
methyl 4-(7H-purin-6-ylamino)benzoate
CID 756646
Ethyl 4-(benzylamino)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
CID 1842066
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate (CID 169490978) is methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate is CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
The InChIKey is XVYLJBSLJNNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-17-12-11-13(20-15(16)19-12)21(8-18-11)7-9-4-3-5-10(6-9)14(22)23-2/h3-6,8H,7H2,1-2H3,(H,17,19,20).
What are the key properties of methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate?
methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate has a molecular weight of 331.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 169490978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).