N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide

C35H38N10O4 — CID 118117019

About N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide

N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118117019) has the molecular formula C35H38N10O4 and a molecular weight of 662.76 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118117019
• Molecular Formula: C35H38N10O4
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.31
• IUPAC Name: N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide
• SMILES: Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccnc(N3CCC(C(=O)NCC#N)C3)n2)c1=O
• InChI: InChI=1S/C35H38N10O4/c1-35(2)16-22-15-27-33(49)45(13-12-44(27)28(22)17-35)30-25(20-46)24(4-8-37-30)23-14-26(32(48)42(3)18-23)40-29-5-9-39-34(41-29)43-11-6-21(19-43)31(47)38-10-7-36/h4-5,8-9,14-15,18,21,46H,6,10-13,16-17,19-20H2,1-3H3,(H,38,47)(H,39,40,41)
• InChIKey: MLSMQKZXXMBHEP-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 174.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide (CID 118117019) is N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide is Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccnc(N3CCC(C(=O)NCC#N)C3)n2)c1=O.

What is the InChIKey of N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is MLSMQKZXXMBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O4/c1-35(2)16-22-15-27-33(49)45(13-12-44(27)28(22)17-35)30-25(20-46)24(4-8-37-30)23-14-26(32(48)42(3)18-23)40-29-5-9-39-34(41-29)43-11-6-21(19-43)31(47)38-10-7-36/h4-5,8-9,14-15,18,21,46H,6,10-13,16-17,19-20H2,1-3H3,(H,38,47)(H,39,40,41).

What are the key properties of N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide?

N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 662.76 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-1-[4-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]pyrimidin-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118117019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).