tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine

C44H67ClI2N12O6 — CID 159131818

About tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine

tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine (PubChem CID 159131818) has the molecular formula C44H67ClI2N12O6 and a molecular weight of 1149.36 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
• PubChem CID: 159131818
• Molecular Formula: C44H67ClI2N12O6
• Molecular Weight: 1149.36 g/mol
• Exact Mass: 1148.31
• IUPAC Name: tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
• SMILES: CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Clc1cnc2c(I)nn(C3CCCCO3)c2n1
• InChI: InChI=1S/C22H33IN6O3.C12H24N2O2.C10H10ClIN4O/c1-21(2,3)32-20(30)25-14-22(4)8-10-28(11-9-22)15-13-24-17-18(23)27-29(19(17)26-15)16-7-5-6-12-31-16;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;11-6-5-13-8-9(12)15-16(10(8)14-6)7-3-1-2-4-17-7/h13,16H,5-12,14H2,1-4H3,(H,25,30);13H,5-9H2,1-4H3,(H,14,15);5,7H,1-4H2
• InChIKey: KGZKGLSPORZDGU-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 197.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.36
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine?

The IUPAC name of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine (CID 159131818) is tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine?

The canonical SMILES for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine is CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Clc1cnc2c(I)nn(C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine?

The InChIKey is KGZKGLSPORZDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33IN6O3.C12H24N2O2.C10H10ClIN4O/c1-21(2,3)32-20(30)25-14-22(4)8-10-28(11-9-22)15-13-24-17-18(23)27-29(19(17)26-15)16-7-5-6-12-31-16;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;11-6-5-13-8-9(12)15-16(10(8)14-6)7-3-1-2-4-17-7/h13,16H,5-12,14H2,1-4H3,(H,25,30);13H,5-9H2,1-4H3,(H,14,15);5,7H,1-4H2.

What are the key properties of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine?

tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine has a molecular weight of 1149.36 g/mol, XLogP of 8.95, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 159131818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).