[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H28N6O2 — CID 125018822

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccn5nccc45)C3)c2)n1
InChIInChI=1S/C26H28N6O2/c1-18-13-19(2)29-26(28-18)30-23-7-3-5-22(15-23)25(33)31-11-12-34-17-20(16-31)14-21-6-4-10-32-24(21)8-9-27-32/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3,(H,28,29,30)/t20-/m0/s1
InChIKeyXRRZSBRHLJRISJ-FQEVSTJZSA-N
MW456.55 g/mol
LogP3.82
Rot. Bonds5

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 125018822) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID125018822
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccn5nccc45)C3)c2)n1
InChIInChI=1S/C26H28N6O2/c1-18-13-19(2)29-26(28-18)30-23-7-3-5-22(15-23)25(33)31-11-12-34-17-20(16-31)14-21-6-4-10-32-24(21)8-9-27-32/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3,(H,28,29,30)/t20-/m0/s1
InChIKeyXRRZSBRHLJRISJ-FQEVSTJZSA-N
XLogP3.82
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404
[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-[(6R)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125008325
3-fluoro-N-[2-methyl-1-oxo-1-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-2-yl]benzamide
CID 124981763
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [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) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccn5nccc45)C3)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is XRRZSBRHLJRISJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18-13-19(2)29-26(28-18)30-23-7-3-5-22(15-23)25(33)31-11-12-34-17-20(16-31)14-21-6-4-10-32-24(21)8-9-27-32/h3-10,13,15,20H,11-12,14,16-17H2,1-2H3,(H,28,29,30)/t20-/m0/s1.
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 125018822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).