8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one

C25H25N7O — CID 157176784

IUPAC8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one
SMILESCc1ncc(-c2cc(NCC(C)c3cccc4c5c(cnc34)CCCNC5=O)ncn2)cn1
InChIInChI=1S/C25H25N7O/c1-15(10-29-22-9-21(31-14-32-22)18-12-27-16(2)28-13-18)19-6-3-7-20-23-17(11-30-24(19)20)5-4-8-26-25(23)33/h3,6-7,9,11-15H,4-5,8,10H2,1-2H3,(H,26,33)(H,29,31,32)
InChIKeyAOCHMEHVNKUMKY-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds5

About 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one

8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one (PubChem CID 157176784) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one.

Molecular Properties

Compound Name8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one
PubChem CID157176784
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one
SMILESCc1ncc(-c2cc(NCC(C)c3cccc4c5c(cnc34)CCCNC5=O)ncn2)cn1
InChIInChI=1S/C25H25N7O/c1-15(10-29-22-9-21(31-14-32-22)18-12-27-16(2)28-13-18)19-6-3-7-20-23-17(11-30-24(19)20)5-4-8-26-25(23)33/h3,6-7,9,11-15H,4-5,8,10H2,1-2H3,(H,26,33)(H,29,31,32)
InChIKeyAOCHMEHVNKUMKY-UHFFFAOYSA-N
XLogP3.68
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one?
The IUPAC name of 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one (CID 157176784) is 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one.
What is the SMILES notation for 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one?
The canonical SMILES for 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one is Cc1ncc(-c2cc(NCC(C)c3cccc4c5c(cnc34)CCCNC5=O)ncn2)cn1.
What is the InChIKey of 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one?
The InChIKey is AOCHMEHVNKUMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-15(10-29-22-9-21(31-14-32-22)18-12-27-16(2)28-13-18)19-6-3-7-20-23-17(11-30-24(19)20)5-4-8-26-25(23)33/h3,6-7,9,11-15H,4-5,8,10H2,1-2H3,(H,26,33)(H,29,31,32).
What are the key properties of 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one?
8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one has a molecular weight of 439.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-2,3,4,5-tetrahydroazepino[4,3-c]quinolin-1-one is sourced from PubChem (CID 157176784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).