[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H29N5O2 — CID 175659310

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOCC(Cc4cccc5cccnc45)C3)c2)n1
InChIInChI=1S/C28H29N5O2/c1-19-14-20(2)31-28(30-19)32-25-10-4-8-24(16-25)27(34)33-12-13-35-18-21(17-33)15-23-7-3-6-22-9-5-11-29-26(22)23/h3-11,14,16,21H,12-13,15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyAJWYIYMSLCBMAX-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.72
Rot. Bonds5

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 175659310) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID175659310
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOCC(Cc4cccc5cccnc45)C3)c2)n1
InChIInChI=1S/C28H29N5O2/c1-19-14-20(2)31-28(30-19)32-25-10-4-8-24(16-25)27(34)33-12-13-35-18-21(17-33)15-23-7-3-6-22-9-5-11-29-26(22)23/h3-11,14,16,21H,12-13,15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyAJWYIYMSLCBMAX-UHFFFAOYSA-N
XLogP4.72
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125018822
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132767876
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124952224
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124968486
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 175659310) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOCC(Cc4cccc5cccnc45)C3)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is AJWYIYMSLCBMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19-14-20(2)31-28(30-19)32-25-10-4-8-24(16-25)27(34)33-12-13-35-18-21(17-33)15-23-7-3-6-22-9-5-11-29-26(22)23/h3-11,14,16,21H,12-13,15,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 467.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 175659310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).