1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

C27H32F2N8O3 — CID 135357031

IUPAC1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cc(C)nn4C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C27H32F2N8O3/c1-16-12-20(34(4)32-16)15-30-23-14-24(36-10-8-35(9-11-36)18(3)38)31-26-25(17(2)33-37(23)26)19-6-7-21(39-5)22(13-19)40-27(28)29/h6-7,12-14,27,30H,8-11,15H2,1-5H3
InChIKeySXPOMRRGGBDYSU-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.64
Rot. Bonds8

About 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135357031) has the molecular formula C27H32F2N8O3 and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135357031
Molecular FormulaC27H32F2N8O3
Molecular Weight554.60 g/mol
Exact Mass554.26
IUPAC Name1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cc(C)nn4C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C27H32F2N8O3/c1-16-12-20(34(4)32-16)15-30-23-14-24(36-10-8-35(9-11-36)18(3)38)31-26-25(17(2)33-37(23)26)19-6-7-21(39-5)22(13-19)40-27(28)29/h6-7,12-14,27,30H,8-11,15H2,1-5H3
InChIKeySXPOMRRGGBDYSU-UHFFFAOYSA-N
XLogP3.64
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135357031) is 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is COc1ccc(-c2c(C)nn3c(NCc4cc(C)nn4C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F.
What is the InChIKey of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is SXPOMRRGGBDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O3/c1-16-12-20(34(4)32-16)15-30-23-14-24(36-10-8-35(9-11-36)18(3)38)31-26-25(17(2)33-37(23)26)19-6-7-21(39-5)22(13-19)40-27(28)29/h6-7,12-14,27,30H,8-11,15H2,1-5H3.
What are the key properties of 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 554.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135357031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).