N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide

C24H27F2IN11OP — CID 142334996

About N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide

N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide (PubChem CID 142334996) has the molecular formula C24H27F2IN11OP and a molecular weight of 681.43 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide
• PubChem CID: 142334996
• Molecular Formula: C24H27F2IN11OP
• Molecular Weight: 681.43 g/mol
• Exact Mass: 681.12
• IUPAC Name: N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide
• SMILES: COc1c(Nc2cc(Nc3ccc(N4CCC4)cn3)nc3c2nc(C(F)F)n3PI)cccc1/C(N)=N/N(C)N
• InChI: InChI=1S/C24H27F2IN11OP/c1-36(29)35-22(28)14-5-3-6-15(20(14)39-2)31-16-11-18(32-17-8-7-13(12-30-17)37-9-4-10-37)33-23-19(16)34-24(21(25)26)38(23)40-27/h3,5-8,11-12,21,40H,4,9-10,29H2,1-2H3,(H2,28,35)(H2,30,31,32,33)
• InChIKey: MPPRUSJEOMVREN-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 147.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.43
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?

The IUPAC name of N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide (CID 142334996) is N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide.

What is the SMILES notation for N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?

The canonical SMILES for N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide is COc1c(Nc2cc(Nc3ccc(N4CCC4)cn3)nc3c2nc(C(F)F)n3PI)cccc1/C(N)=N/N(C)N.

What is the InChIKey of N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?

The InChIKey is MPPRUSJEOMVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2IN11OP/c1-36(29)35-22(28)14-5-3-6-15(20(14)39-2)31-16-11-18(32-17-8-7-13(12-30-17)37-9-4-10-37)33-23-19(16)34-24(21(25)26)38(23)40-27/h3,5-8,11-12,21,40H,4,9-10,29H2,1-2H3,(H2,28,35)(H2,30,31,32,33).

What are the key properties of N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide?

N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide has a molecular weight of 681.43 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino(methyl)amino]-3-[[5-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 142334996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).