tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate

C25H35N9O4 — CID 170177430

About tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate

tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate (PubChem CID 170177430) has the molecular formula C25H35N9O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate
• PubChem CID: 170177430
• Molecular Formula: C25H35N9O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.28
• IUPAC Name: tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate
• SMILES: CN(C)C1CCN(CCn2nc(-c3ncc(NC(=O)OC(C)(C)C)c4c3OCO4)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C25H35N9O4/c1-25(2,3)38-24(35)30-16-12-27-19(21-20(16)36-14-37-21)18-17-22(26)28-13-29-23(17)34(31-18)11-10-33-8-6-15(7-9-33)32(4)5/h12-13,15H,6-11,14H2,1-5H3,(H,30,35)(H2,26,28,29)
• InChIKey: OCUVJFZKUAXQGI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 145.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate (CID 170177430) is tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate is CN(C)C1CCN(CCn2nc(-c3ncc(NC(=O)OC(C)(C)C)c4c3OCO4)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate?

The InChIKey is OCUVJFZKUAXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O4/c1-25(2,3)38-24(35)30-16-12-27-19(21-20(16)36-14-37-21)18-17-22(26)28-13-29-23(17)34(31-18)11-10-33-8-6-15(7-9-33)32(4)5/h12-13,15H,6-11,14H2,1-5H3,(H,30,35)(H2,26,28,29).

What are the key properties of tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate?

tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]carbamate is sourced from PubChem (CID 170177430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).