1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H26F2N6O2 — CID 137268829

About 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137268829) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137268829
• Molecular Formula: C21H26F2N6O2
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)(C)n1ncc2c(=O)[nH]c(NC3CCCN(c4ccc(OC(F)F)cc4)C3)nc21
• InChI: InChI=1S/C21H26F2N6O2/c1-21(2,3)29-17-16(11-24-29)18(30)27-20(26-17)25-13-5-4-10-28(12-13)14-6-8-15(9-7-14)31-19(22)23/h6-9,11,13,19H,4-5,10,12H2,1-3H3,(H2,25,26,27,30)
• InChIKey: ZHFHZJIQQWESFU-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137268829) is 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NC3CCCN(c4ccc(OC(F)F)cc4)C3)nc21.

What is the InChIKey of 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ZHFHZJIQQWESFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O2/c1-21(2,3)29-17-16(11-24-29)18(30)27-20(26-17)25-13-5-4-10-28(12-13)14-6-8-15(9-7-14)31-19(22)23/h6-9,11,13,19H,4-5,10,12H2,1-3H3,(H2,25,26,27,30).

What are the key properties of 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 432.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137268829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).