methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate

C27H27N7O5 — CID 67011826

IUPACmethyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cccc(CC(c2ccc(NC(C)=O)nc2)(c2cccc(OC)n2)c2nccc(OC)n2)n1
InChIInChI=1S/C27H27N7O5/c1-17(35)30-21-12-11-18(16-29-21)27(20-8-6-10-23(32-20)37-2,25-28-14-13-24(34-25)38-3)15-19-7-5-9-22(31-19)33-26(36)39-4/h5-14,16H,15H2,1-4H3,(H,29,30,35)(H,31,33,36)
InChIKeySHSJFMMDGJPHTC-UHFFFAOYSA-N
MW529.56 g/mol
LogP3.39
Rot. Bonds9

About methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate

methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate (PubChem CID 67011826) has the molecular formula C27H27N7O5 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate
PubChem CID67011826
Molecular FormulaC27H27N7O5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Namemethyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cccc(CC(c2ccc(NC(C)=O)nc2)(c2cccc(OC)n2)c2nccc(OC)n2)n1
InChIInChI=1S/C27H27N7O5/c1-17(35)30-21-12-11-18(16-29-21)27(20-8-6-10-23(32-20)37-2,25-28-14-13-24(34-25)38-3)15-19-7-5-9-22(31-19)33-26(36)39-4/h5-14,16H,15H2,1-4H3,(H,29,30,35)(H,31,33,36)
InChIKeySHSJFMMDGJPHTC-UHFFFAOYSA-N
XLogP3.39
TPSA150.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate (CID 67011826) is methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate is COC(=O)Nc1cccc(CC(c2ccc(NC(C)=O)nc2)(c2cccc(OC)n2)c2nccc(OC)n2)n1.
What is the InChIKey of methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate?
The InChIKey is SHSJFMMDGJPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O5/c1-17(35)30-21-12-11-18(16-29-21)27(20-8-6-10-23(32-20)37-2,25-28-14-13-24(34-25)38-3)15-19-7-5-9-22(31-19)33-26(36)39-4/h5-14,16H,15H2,1-4H3,(H,29,30,35)(H,31,33,36).
What are the key properties of methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate?
methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate has a molecular weight of 529.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(6-acetamido-3-pyridinyl)-2-(6-methoxy-2-pyridinyl)-2-(4-methoxypyrimidin-2-yl)ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 67011826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).