tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

C32H40F2N8O5 — CID 140927980

IUPACtert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCOc1ccc(-c2c(C)nn3c(N(Cc4cc(C)nn4C)C(=O)OC(C)(C)C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C32H40F2N8O5/c1-19-15-23(38(7)36-19)18-41(31(44)47-32(4,5)6)27-17-26(40-13-11-39(12-14-40)21(3)43)35-29-28(20(2)37-42(27)29)22-9-10-24(45-8)25(16-22)46-30(33)34/h9-10,15-17,30H,11-14,18H2,1-8H3
InChIKeyKLOALXURFJZHCY-UHFFFAOYSA-N
MW654.72 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 140927980) has the molecular formula C32H40F2N8O5 and a molecular weight of 654.72 g/mol. Its IUPAC name is tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
PubChem CID140927980
Molecular FormulaC32H40F2N8O5
Molecular Weight654.72 g/mol
Exact Mass654.31
IUPAC Nametert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCOc1ccc(-c2c(C)nn3c(N(Cc4cc(C)nn4C)C(=O)OC(C)(C)C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
InChIInChI=1S/C32H40F2N8O5/c1-19-15-23(38(7)36-19)18-41(31(44)47-32(4,5)6)27-17-26(40-13-11-39(12-14-40)21(3)43)35-29-28(20(2)37-42(27)29)22-9-10-24(45-8)25(16-22)46-30(33)34/h9-10,15-17,30H,11-14,18H2,1-8H3
InChIKeyKLOALXURFJZHCY-UHFFFAOYSA-N
XLogP4.97
TPSA119.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
Tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate
CID 135207509
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217160
benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217161
(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217162
8-(3,3-Difluoropyrrolidin-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 135217183
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217192
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2-difluoro-2-phenyl-acetamide
CID 135217201
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2,2,2-trifluoro-acetamide
CID 135217202
Phenyl (R)-(1-(3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl)pyrrolidin-3-yl)carbamate
CID 135217203
1-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 135217205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 140927980) is tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is COc1ccc(-c2c(C)nn3c(N(Cc4cc(C)nn4C)C(=O)OC(C)(C)C)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F.
What is the InChIKey of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is KLOALXURFJZHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N8O5/c1-19-15-23(38(7)36-19)18-41(31(44)47-32(4,5)6)27-17-26(40-13-11-39(12-14-40)21(3)43)35-29-28(20(2)37-42(27)29)22-9-10-24(45-8)25(16-22)46-30(33)34/h9-10,15-17,30H,11-14,18H2,1-8H3.
What are the key properties of tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 654.72 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 140927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).