2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine

C29H41F6N9 — CID 143258758

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine (PubChem CID 143258758) has the molecular formula C29H41F6N9 and a molecular weight of 629.70 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine
• PubChem CID: 143258758
• Molecular Formula: C29H41F6N9
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.34
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine
• SMILES: CCCCCN(CCCC)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)c(C)nn2C
• InChI: InChI=1S/C29H41F6N9/c1-6-8-10-12-43(11-9-7-2)25-21(15-24-19(3)39-41(4)26(24)38-25)18-44(27(36)40-42(5)37)17-20-13-22(28(30,31)32)16-23(14-20)29(33,34)35/h13-16H,6-12,17-18,37H2,1-5H3,(H2,36,40)
• InChIKey: PVFBMIMMNYFHCC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 104.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine (CID 143258758) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine is CCCCCN(CCCC)c1nc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N)c(C)nn2C.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine?

The InChIKey is PVFBMIMMNYFHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F6N9/c1-6-8-10-12-43(11-9-7-2)25-21(15-24-19(3)39-41(4)26(24)38-25)18-44(27(36)40-42(5)37)17-20-13-22(28(30,31)32)16-23(14-20)29(33,34)35/h13-16H,6-12,17-18,37H2,1-5H3,(H2,36,40).

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine has a molecular weight of 629.70 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[butyl(pentyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]guanidine is sourced from PubChem (CID 143258758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).