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

C26H28N6O2 — CID 124951536

IUPAC[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5[nH]ncc5c4)C3)c2)nc(C)n1
InChIInChI=1S/C26H28N6O2/c1-17-10-25(29-18(2)28-17)30-23-5-3-4-21(13-23)26(33)32-8-9-34-16-20(15-32)11-19-6-7-24-22(12-19)14-27-31-24/h3-7,10,12-14,20H,8-9,11,15-16H2,1-2H3,(H,27,31)(H,28,29,30)/t20-/m0/s1
InChIKeyDIMAKARTWXOTQV-FQEVSTJZSA-N
MW456.55 g/mol
LogP4.04
Rot. Bonds5

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

[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124951536) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124951536
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5[nH]ncc5c4)C3)c2)nc(C)n1
InChIInChI=1S/C26H28N6O2/c1-17-10-25(29-18(2)28-17)30-23-5-3-4-21(13-23)26(33)32-8-9-34-16-20(15-32)11-19-6-7-24-22(12-19)14-27-31-24/h3-7,10,12-14,20H,8-9,11,15-16H2,1-2H3,(H,27,31)(H,28,29,30)/t20-/m0/s1
InChIKeyDIMAKARTWXOTQV-FQEVSTJZSA-N
XLogP4.04
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129459692
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129458418
[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 124984174
[6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 110111232
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
CID 125013888
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
(6S)-6-(1H-indazol-5-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124997654
[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
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124961912
4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086100
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613

Frequently Asked Questions

What is the IUPAC name of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124951536) is [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5[nH]ncc5c4)C3)c2)nc(C)n1.
What is the InChIKey of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is DIMAKARTWXOTQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-10-25(29-18(2)28-17)30-23-5-3-4-21(13-23)26(33)32-8-9-34-16-20(15-32)11-19-6-7-24-22(12-19)14-27-31-24/h3-7,10,12-14,20H,8-9,11,15-16H2,1-2H3,(H,27,31)(H,28,29,30)/t20-/m0/s1.
What are the key properties of [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).