4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine

C29H36N9O4- — CID 165113569

About 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine

4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine (PubChem CID 165113569) has the molecular formula C29H36N9O4- and a molecular weight of 574.67 g/mol. Its IUPAC name is 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine
• PubChem CID: 165113569
• Molecular Formula: C29H36N9O4-
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.29
• IUPAC Name: 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine
• SMILES: Cc1cc(C)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OCc5cnc(N[O-])n5C)cc34)CC2)n1
• InChI: InChI=1S/C29H36N9O4/c1-18-12-19(2)33-28(32-18)34-20-4-6-22(7-5-20)42-27-24-13-23(41-17-21-15-31-29(36-39)37(21)3)16-30-25(24)14-26(35-27)38-8-10-40-11-9-38/h12-16,20,22H,4-11,17H2,1-3H3,(H2-,31,32,33,34,36,39)/q-1
• InChIKey: SSOFTEJYJRRKGE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine?

The IUPAC name of 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine (CID 165113569) is 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine.

What is the SMILES notation for 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine?

The canonical SMILES for 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine is Cc1cc(C)nc(NC2CCC(Oc3nc(N4CCOCC4)cc4ncc(OCc5cnc(N[O-])n5C)cc34)CC2)n1.

What is the InChIKey of 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine?

The InChIKey is SSOFTEJYJRRKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N9O4/c1-18-12-19(2)33-28(32-18)34-20-4-6-22(7-5-20)42-27-24-13-23(41-17-21-15-31-29(36-39)37(21)3)16-30-25(24)14-26(35-27)38-8-10-40-11-9-38/h12-16,20,22H,4-11,17H2,1-3H3,(H2-,31,32,33,34,36,39)/q-1.

What are the key properties of 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine?

4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine has a molecular weight of 574.67 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dimethyl-N-[4-[[3-[[3-methyl-2-(oxidoamino)imidazol-4-yl]methoxy]-7-morpholin-4-yl-1,6-naphthyridin-5-yl]oxy]cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 165113569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).