3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide

C28H28N6O2 — CID 24863979

IUPAC3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide
SMILESCNc1cc(-c2cncc(-c3cccc(C(=O)NC4CCOCC4)c3)c2)nc(-c2cccc(C)n2)n1
InChIInChI=1S/C28H28N6O2/c1-18-5-3-8-24(31-18)27-33-25(15-26(29-2)34-27)22-14-21(16-30-17-22)19-6-4-7-20(13-19)28(35)32-23-9-11-36-12-10-23/h3-8,13-17,23H,9-12H2,1-2H3,(H,32,35)(H,29,33,34)
InChIKeyJEKFKSOCBHKSIV-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.53
Rot. Bonds6

About 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide

3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide (PubChem CID 24863979) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide
PubChem CID24863979
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide
SMILESCNc1cc(-c2cncc(-c3cccc(C(=O)NC4CCOCC4)c3)c2)nc(-c2cccc(C)n2)n1
InChIInChI=1S/C28H28N6O2/c1-18-5-3-8-24(31-18)27-33-25(15-26(29-2)34-27)22-14-21(16-30-17-22)19-6-4-7-20(13-19)28(35)32-23-9-11-36-12-10-23/h3-8,13-17,23H,9-12H2,1-2H3,(H,32,35)(H,29,33,34)
InChIKeyJEKFKSOCBHKSIV-UHFFFAOYSA-N
XLogP4.53
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide (CID 24863979) is 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide is CNc1cc(-c2cncc(-c3cccc(C(=O)NC4CCOCC4)c3)c2)nc(-c2cccc(C)n2)n1.
What is the InChIKey of 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide?
The InChIKey is JEKFKSOCBHKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-18-5-3-8-24(31-18)27-33-25(15-26(29-2)34-27)22-14-21(16-30-17-22)19-6-4-7-20(13-19)28(35)32-23-9-11-36-12-10-23/h3-8,13-17,23H,9-12H2,1-2H3,(H,32,35)(H,29,33,34).
What are the key properties of 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide?
3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide has a molecular weight of 480.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(methylamino)-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-3-pyridinyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 24863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).