methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate

C24H27N9O3 — CID 59548279

IUPACmethyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)CC1
InChIInChI=1S/C24H27N9O3/c1-15-29-20(21-23(30-15)28-14-27-21)18-10-16(13-32-6-8-33(9-7-32)24(34)36-3)11-26-22(18)31-17-4-5-19(35-2)25-12-17/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,31)(H,27,28,29,30)
InChIKeyGTRWEZVMYXELSA-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate

methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 59548279) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID59548279
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Namemethyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)CC1
InChIInChI=1S/C24H27N9O3/c1-15-29-20(21-23(30-15)28-14-27-21)18-10-16(13-32-6-8-33(9-7-32)24(34)36-3)11-26-22(18)31-17-4-5-19(35-2)25-12-17/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,31)(H,27,28,29,30)
InChIKeyGTRWEZVMYXELSA-UHFFFAOYSA-N
XLogP2.75
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 59548279) is methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4nc[nH]c34)c2)CC1.
What is the InChIKey of methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is GTRWEZVMYXELSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-15-29-20(21-23(30-15)28-14-27-21)18-10-16(13-32-6-8-33(9-7-32)24(34)36-3)11-26-22(18)31-17-4-5-19(35-2)25-12-17/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,31)(H,27,28,29,30).
What are the key properties of methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59548279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).