4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine

C18H17FN8O3S — CID 177374988

About 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine

4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine (PubChem CID 177374988) has the molecular formula C18H17FN8O3S and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine
• PubChem CID: 177374988
• Molecular Formula: C18H17FN8O3S
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.11
• IUPAC Name: 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine
• SMILES: Cc1cc(S(C)(=O)=O)nc(F)c1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
• InChI: InChI=1S/C18H17FN8O3S/c1-9-4-14(31(3,28)29)26-17(19)16(9)30-13-5-10(15-18(25-13)27(2)8-23-15)24-12-6-11(20)21-7-22-12/h4-8H,1-3H3,(H3,20,21,22,24,25)
• InChIKey: FKNFARLKXXGKTK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 150.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine (CID 177374988) is 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine is Cc1cc(S(C)(=O)=O)nc(F)c1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1.

What is the InChIKey of 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine?

The InChIKey is FKNFARLKXXGKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O3S/c1-9-4-14(31(3,28)29)26-17(19)16(9)30-13-5-10(15-18(25-13)27(2)8-23-15)24-12-6-11(20)21-7-22-12/h4-8H,1-3H3,(H3,20,21,22,24,25).

What are the key properties of 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine?

4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine has a molecular weight of 444.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[(2-fluoro-4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 177374988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).