tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol

C35H47Cl2N9O9 — CID 157346390

IUPACtert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.N[C@@H]1CC[C@H]1O
InChIInChI=1S/C18H23ClN4O4.C13H15ClN4O4.C4H9NO/c1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;5-3-1-2-4(3)6/h8-10,12,24H,5-7H2,1-4H3;5-6H,1-4H3,(H,19,20);3-4,6H,1-2,5H2/t10?,12-;;3-,4-/m1.1/s1
InChIKeyBHAFHJVGSKTIKD-HUFJTWQCSA-N
MW808.72 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol

tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol (PubChem CID 157346390) has the molecular formula C35H47Cl2N9O9 and a molecular weight of 808.72 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol
PubChem CID157346390
Molecular FormulaC35H47Cl2N9O9
Molecular Weight808.72 g/mol
Exact Mass807.29
IUPAC Nametert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.N[C@@H]1CC[C@H]1O
InChIInChI=1S/C18H23ClN4O4.C13H15ClN4O4.C4H9NO/c1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;5-3-1-2-4(3)6/h8-10,12,24H,5-7H2,1-4H3;5-6H,1-4H3,(H,19,20);3-4,6H,1-2,5H2/t10?,12-;;3-,4-/m1.1/s1
InChIKeyBHAFHJVGSKTIKD-HUFJTWQCSA-N
XLogP5.02
TPSA240.31 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.72
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol?
The IUPAC name of tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol (CID 157346390) is tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol?
The canonical SMILES for tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)O)cnn12.N[C@@H]1CC[C@H]1O.
What is the InChIKey of tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol?
The InChIKey is BHAFHJVGSKTIKD-HUFJTWQCSA-N. The full InChI is InChI=1S/C18H23ClN4O4.C13H15ClN4O4.C4H9NO/c1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24;1-13(2,3)22-12(21)17(4)9-5-8(14)16-10-7(11(19)20)6-15-18(9)10;5-3-1-2-4(3)6/h8-10,12,24H,5-7H2,1-4H3;5-6H,1-4H3,(H,19,20);3-4,6H,1-2,5H2/t10?,12-;;3-,4-/m1.1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol?
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol has a molecular weight of 808.72 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2R)-2-aminocyclobutan-1-ol is sourced from PubChem (CID 157346390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).