[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H29N5O2 — CID 129458418

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)n1
InChIInChI=1S/C28H29N5O2/c1-19-12-20(2)31-28(30-19)32-26-5-3-4-24(15-26)27(34)33-10-11-35-18-22(17-33)13-21-6-7-23-8-9-29-16-25(23)14-21/h3-9,12,14-16,22H,10-11,13,17-18H2,1-2H3,(H,30,31,32)/t22-/m1/s1
InChIKeyTVORBMCENCYIAL-JOCHJYFZSA-N
MW467.57 g/mol
LogP4.72
Rot. Bonds5

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 129458418) 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]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID129458418
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)n1
InChIInChI=1S/C28H29N5O2/c1-19-12-20(2)31-28(30-19)32-26-5-3-4-24(15-26)27(34)33-10-11-35-18-22(17-33)13-21-6-7-23-8-9-29-16-25(23)14-21/h3-9,12,14-16,22H,10-11,13,17-18H2,1-2H3,(H,30,31,32)/t22-/m1/s1
InChIKeyTVORBMCENCYIAL-JOCHJYFZSA-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

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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]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[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
[3-[(2,6-dimethylpyrimidin-4-yl)amino]phenyl]-[(6S)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124951536
(4-chloro-3-morpholin-4-ylphenyl)-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125009273
[(6S)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940655
[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 124940656
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
[(6S)-6-(imidazo[1,2-a]pyridin-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 124950222
[3-[(3-fluorophenyl)methoxy]phenyl]-[(6R)-6-(isoquinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 129457418
[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 125009095

Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 129458418) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is TVORBMCENCYIAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19-12-20(2)31-28(30-19)32-26-5-3-4-24(15-26)27(34)33-10-11-35-18-22(17-33)13-21-6-7-23-8-9-29-16-25(23)14-21/h3-9,12,14-16,22H,10-11,13,17-18H2,1-2H3,(H,30,31,32)/t22-/m1/s1.
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[(6R)-6-(isoquinolin-7-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]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 129458418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).