4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide

C26H29F2N9O — CID 134327160

About 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide

4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide (PubChem CID 134327160) has the molecular formula C26H29F2N9O and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide
• PubChem CID: 134327160
• Molecular Formula: C26H29F2N9O
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide
• SMILES: CCN(C)C(=O)N1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(CNC)cc5F)nc34)cn2)CC1
• InChI: InChI=1S/C26H29F2N9O/c1-4-35(3)26(38)37-9-7-36(8-10-37)21-6-5-17(14-30-21)23-24-20(33-34-23)15-31-25(32-24)22-18(27)11-16(13-29-2)12-19(22)28/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3,(H,33,34)
• InChIKey: OOWIFLCWZVMCCW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide (CID 134327160) is 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide is CCN(C)C(=O)N1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(CNC)cc5F)nc34)cn2)CC1.

What is the InChIKey of 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide?

The InChIKey is OOWIFLCWZVMCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O/c1-4-35(3)26(38)37-9-7-36(8-10-37)21-6-5-17(14-30-21)23-24-20(33-34-23)15-31-25(32-24)22-18(27)11-16(13-29-2)12-19(22)28/h5-6,11-12,14-15,29H,4,7-10,13H2,1-3H3,(H,33,34).

What are the key properties of 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide?

4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 134327160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).