3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea

C25H31N7O5 — CID 138608596

About 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea (PubChem CID 138608596) has the molecular formula C25H31N7O5 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 138608596
• Molecular Formula: C25H31N7O5
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea
• SMILES: COC(OC)c1nc(N(C)C(=O)Nc2cc(NC(C)C)c(C#N)cn2)ccc1CN1CCOCC1=C=O
• InChI: InChI=1S/C25H31N7O5/c1-16(2)28-20-10-21(27-12-18(20)11-26)29-25(34)31(3)22-7-6-17(23(30-22)24(35-4)36-5)13-32-8-9-37-15-19(32)14-33/h6-7,10,12,16,24H,8-9,13,15H2,1-5H3,(H2,27,28,29,34)
• InChIKey: KMFSCLQHGZOMNP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 141.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea?

The IUPAC name of 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea (CID 138608596) is 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea.

What is the SMILES notation for 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea?

The canonical SMILES for 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea is COC(OC)c1nc(N(C)C(=O)Nc2cc(NC(C)C)c(C#N)cn2)ccc1CN1CCOCC1=C=O.

What is the InChIKey of 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is KMFSCLQHGZOMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5/c1-16(2)28-20-10-21(27-12-18(20)11-26)29-25(34)31(3)22-7-6-17(23(30-22)24(35-4)36-5)13-32-8-9-37-15-19(32)14-33/h6-7,10,12,16,24H,8-9,13,15H2,1-5H3,(H2,27,28,29,34).

What are the key properties of 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 509.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-1-[6-(dimethoxymethyl)-5-[[3-(oxomethylidene)morpholin-4-yl]methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 138608596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).