3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C37H40Cl2N10O4 — CID 163677119

About 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 163677119) has the molecular formula C37H40Cl2N10O4 and a molecular weight of 759.70 g/mol. Its IUPAC name is 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 163677119
• Molecular Formula: C37H40Cl2N10O4
• Molecular Weight: 759.70 g/mol
• Exact Mass: 758.26
• IUPAC Name: 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2C1CC(O)C1.Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2C1CC(O)C1
• InChI: InChI=1S/C21H24ClN5O3.C16H16ClN5O/c1-21(2,3)30-20(29)25-18-17-16(8-12-5-4-6-13(22)7-12)26-27(14-9-15(28)10-14)19(17)24-11-23-18;17-10-3-1-2-9(4-10)5-13-14-15(18)19-8-20-16(14)22(21-13)11-6-12(23)7-11/h4-7,11,14-15,28H,8-10H2,1-3H3,(H,23,24,25,29);1-4,8,11-12,23H,5-7H2,(H2,18,19,20)
• InChIKey: JHPUSYFWZFRPRH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 192.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 163677119) is 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2C1CC(O)C1.Nc1ncnc2c1c(Cc1cccc(Cl)c1)nn2C1CC(O)C1.

What is the InChIKey of 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is JHPUSYFWZFRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3.C16H16ClN5O/c1-21(2,3)30-20(29)25-18-17-16(8-12-5-4-6-13(22)7-12)26-27(14-9-15(28)10-14)19(17)24-11-23-18;17-10-3-1-2-9(4-10)5-13-14-15(18)19-8-20-16(14)22(21-13)11-6-12(23)7-11/h4-7,11,14-15,28H,8-10H2,1-3H3,(H,23,24,25,29);1-4,8,11-12,23H,5-7H2,(H2,18,19,20).

What are the key properties of 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 759.70 g/mol, XLogP of 6.46, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol;tert-butyl N-[3-[(3-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 163677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).