tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C29H36FN9O2 — CID 130301060

About tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 130301060) has the molecular formula C29H36FN9O2 and a molecular weight of 561.67 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 130301060
• Molecular Formula: C29H36FN9O2
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.30
• IUPAC Name: tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cnc2nn1C
• InChI: InChI=1S/C29H36FN9O2/c1-18(2)25-21-13-20(15-32-26(21)36-37(25)6)24-22(30)16-33-27(35-24)34-23-8-7-19(14-31-23)17-38-9-11-39(12-10-38)28(40)41-29(3,4)5/h7-8,13-16,18H,9-12,17H2,1-6H3,(H,31,33,34,35)
• InChIKey: JKOJDCIKGRXLNU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 130301060) is tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cnc2nn1C.

What is the InChIKey of tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is JKOJDCIKGRXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9O2/c1-18(2)25-21-13-20(15-32-26(21)36-37(25)6)24-22(30)16-33-27(35-24)34-23-8-7-19(14-31-23)17-38-9-11-39(12-10-38)28(40)41-29(3,4)5/h7-8,13-16,18H,9-12,17H2,1-6H3,(H,31,33,34,35).

What are the key properties of tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 561.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 130301060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).