[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone

C17H21N5O2 — CID 124972965

IUPAC[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone
SMILESCNc1cc(C[C@H]2COCCN(C(=O)c3cccnc3)C2)ncn1
InChIInChI=1S/C17H21N5O2/c1-18-16-8-15(20-12-21-16)7-13-10-22(5-6-24-11-13)17(23)14-3-2-4-19-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,18,20,21)/t13-/m1/s1
InChIKeyKHBCAARYVYJYGF-CYBMUJFWSA-N
MW327.39 g/mol
LogP1.24
Rot. Bonds4

About [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone

[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone (PubChem CID 124972965) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone
PubChem CID124972965
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone
SMILESCNc1cc(C[C@H]2COCCN(C(=O)c3cccnc3)C2)ncn1
InChIInChI=1S/C17H21N5O2/c1-18-16-8-15(20-12-21-16)7-13-10-22(5-6-24-11-13)17(23)14-3-2-4-19-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,18,20,21)/t13-/m1/s1
InChIKeyKHBCAARYVYJYGF-CYBMUJFWSA-N
XLogP1.24
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124989034
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989259
6-[[(6R)-4-cyclohexyl-1,4-oxazepan-6-yl]methyl]-N-methylpyrimidin-4-amine
CID 124978384
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
1-[(3S)-3-[[6-(methylamino)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]ethanone
CID 95841407
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
(2-propan-2-ylpyrimidin-5-yl)-[(6R)-6-(pyrazin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950185
[(6S)-6-[[5-(methylamino)pyrazin-2-yl]methyl]-1,4-oxazepan-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 95848046
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone (CID 124972965) is [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone is CNc1cc(C[C@H]2COCCN(C(=O)c3cccnc3)C2)ncn1.
What is the InChIKey of [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone?
The InChIKey is KHBCAARYVYJYGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-18-16-8-15(20-12-21-16)7-13-10-22(5-6-24-11-13)17(23)14-3-2-4-19-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,18,20,21)/t13-/m1/s1.
What are the key properties of [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone?
[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone has a molecular weight of 327.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 124972965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).