[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone

C34H39N7O4 — CID 139340605

IUPAC[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C34H39N7O4/c1-22-30(24-10-11-27(44-5)26(19-24)33(42)40-13-7-16-45-17-15-40)32-37-28(34(2,3)43)20-29(41(32)38-22)36-21-23-8-6-9-25(18-23)31-35-12-14-39(31)4/h6,8-12,14,18-20,36,43H,7,13,15-17,21H2,1-5H3
InChIKeyHMWNVFPVDPPSDS-UHFFFAOYSA-N
MW609.73 g/mol
LogP4.82
Rot. Bonds8

About [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone

[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 139340605) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone
PubChem CID139340605
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Name[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C34H39N7O4/c1-22-30(24-10-11-27(44-5)26(19-24)33(42)40-13-7-16-45-17-15-40)32-37-28(34(2,3)43)20-29(41(32)38-22)36-21-23-8-6-9-25(18-23)31-35-12-14-39(31)4/h6,8-12,14,18-20,36,43H,7,13,15-17,21H2,1-5H3
InChIKeyHMWNVFPVDPPSDS-UHFFFAOYSA-N
XLogP4.82
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol
CID 139330188
[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[(3-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylphenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 139340628
2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide
CID 139331699
5-[5-[(2S)-1-hydroxybutan-2-yl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
CID 168736416
5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
CID 139330174
[5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid
CID 139331716
ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 135356747
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255736
[2-[3-(2-methoxy-4-pyrazol-1-ylphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 59026269
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 177379798
[3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 53134620
2-[2-methoxy-4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 154823819

Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone (CID 139340605) is [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone is COc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(C)(C)O)nc23)cc1C(=O)N1CCCOCC1.
What is the InChIKey of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is HMWNVFPVDPPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-22-30(24-10-11-27(44-5)26(19-24)33(42)40-13-7-16-45-17-15-40)32-37-28(34(2,3)43)20-29(41(32)38-22)36-21-23-8-6-9-25(18-23)31-35-12-14-39(31)4/h6,8-12,14,18-20,36,43H,7,13,15-17,21H2,1-5H3.
What are the key properties of [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone?
[5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 609.73 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-hydroxypropan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 139340605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).