tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C33H40ClFN6O4 — CID 143477383

IUPACtert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12.CC(C)(C)OC(N)=O
InChIInChI=1S/C28H29ClFN5O2.C5H11NO2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33;1-5(2,3)8-4(6)7/h6-13,16-17H,4-5,14-15,18H2,1-3H3;1-3H3,(H2,6,7)
InChIKeyHNJYQZNGMYZNHA-UHFFFAOYSA-N
MW639.17 g/mol
LogP7.61
Rot. Bonds5

About tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 143477383) has the molecular formula C33H40ClFN6O4 and a molecular weight of 639.17 g/mol. Its IUPAC name is tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID143477383
Molecular FormulaC33H40ClFN6O4
Molecular Weight639.17 g/mol
Exact Mass638.28
IUPAC Nametert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12.CC(C)(C)OC(N)=O
InChIInChI=1S/C28H29ClFN5O2.C5H11NO2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33;1-5(2,3)8-4(6)7/h6-13,16-17H,4-5,14-15,18H2,1-3H3;1-3H3,(H2,6,7)
InChIKeyHNJYQZNGMYZNHA-UHFFFAOYSA-N
XLogP7.61
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate with MolForge

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Related Compounds

1-[4-(4-Chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-fluorophenyl)urea
CID 56678638
(S)-tert-butyl 4-(5-((R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 46188930
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
5-[4-[(3S)-3-aminopyrrolidin-1-yl]phenyl]-N-[(4-chloro-2-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 17751413
tert-butyl (2S)-2-[[[7-(2-chloropyridin-4-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 20816906
1-[3-[[3-Bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea
CID 21065406
1-[3-[[3-Bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(4-fluorophenyl)-1-methylurea
CID 21065407
tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068482
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068491
tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068492
5-(1-(t-Butoxycarbonyl)-1,2,3,6-tetrahydropyrid-4-yl)-7-(2-chloro-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 22346580

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 143477383) is tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1F)c1cc(-c2ccc(N3CCCC3)cc2)nc2ccnn12.CC(C)(C)OC(N)=O.
What is the InChIKey of tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is HNJYQZNGMYZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2.C5H11NO2/c1-28(2,3)37-27(36)34(18-20-6-9-21(29)16-23(20)30)26-17-24(32-25-12-13-31-35(25)26)19-7-10-22(11-8-19)33-14-4-5-15-33;1-5(2,3)8-4(6)7/h6-13,16-17H,4-5,14-15,18H2,1-3H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 639.17 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 143477383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).