tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C27H25Cl3N6O2 — CID 69429786

IUPACtert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C27H25Cl3N6O2/c1-27(2,3)38-26(37)35-13-18-11-19(35)12-34(18)25-23-22(31-14-32-25)24(15-4-6-16(28)7-5-15)36(33-23)21-9-8-17(29)10-20(21)30/h4-10,14,18-19H,11-13H2,1-3H3
InChIKeyJZSJNRAEYRISEL-UHFFFAOYSA-N
MW571.90 g/mol
LogP6.64
Rot. Bonds3

About tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 69429786) has the molecular formula C27H25Cl3N6O2 and a molecular weight of 571.90 g/mol. Its IUPAC name is tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID69429786
Molecular FormulaC27H25Cl3N6O2
Molecular Weight571.90 g/mol
Exact Mass570.11
IUPAC Nametert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc12
InChIInChI=1S/C27H25Cl3N6O2/c1-27(2,3)38-26(37)35-13-18-11-19(35)12-34(18)25-23-22(31-14-32-25)24(15-4-6-16(28)7-5-15)36(33-23)21-9-8-17(29)10-20(21)30/h4-10,14,18-19H,11-13H2,1-3H3
InChIKeyJZSJNRAEYRISEL-UHFFFAOYSA-N
XLogP6.64
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 162699758
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155038371
tert-butyl 2-[[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 166346204
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539306
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 69429786) is tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)nc12.
What is the InChIKey of tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JZSJNRAEYRISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N6O2/c1-27(2,3)38-26(37)35-13-18-11-19(35)12-34(18)25-23-22(31-14-32-25)24(15-4-6-16(28)7-5-15)36(33-23)21-9-8-17(29)10-20(21)30/h4-10,14,18-19H,11-13H2,1-3H3.
What are the key properties of tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 571.90 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 69429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).