3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C92H126FN29O5 — CID 161326804

About 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 161326804) has the molecular formula C92H126FN29O5 and a molecular weight of 1737.22 g/mol. Its IUPAC name is 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 161326804
• Molecular Formula: C92H126FN29O5
• Molecular Weight: 1737.22 g/mol
• Exact Mass: 1736.05
• IUPAC Name: 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N[C@@H]3CCNC3)c2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nc(N[C@@H]3CCNC3)c(C#N)c(N(C)CC(C)(C)C)n2)c1.CONC(=O)c1ccc(C)c(Nc2nc(NCC(C)(C)C)c(C#N)cc2F)c1.[C-]#[N+]c1c(Nc2cc(C(=O)NC)ccc2C)nc(N[C@@H]2CCNC2)nc1N(C)CC(C)(C)C
• InChI: InChI=1S/3C24H34N8O.C20H24FN5O2/c1-15-8-9-16(22(33)26-6)12-18(15)29-20-19(25-5)21(32(7)14-24(2,3)4)31-23(30-20)28-17-10-11-27-13-17;1-15-7-8-16(22(33)26-5)11-19(15)29-23-30-20(28-17-9-10-27-13-17)18(12-25)21(31-23)32(6)14-24(2,3)4;1-15-7-8-16(22(33)26-5)11-19(15)29-21-18(12-25)20(28-17-9-10-27-13-17)30-23(31-21)32(6)14-24(2,3)4;1-12-6-7-13(19(27)26-28-5)9-16(12)24-18-15(21)8-14(10-22)17(25-18)23-11-20(2,3)4/h8-9,12,17,27H,10-11,13-14H2,1-4,6-7H3,(H,26,33)(H2,28,29,30,31);2*7-8,11,17,27H,9-10,13-14H2,1-6H3,(H,26,33)(H2,28,29,30,31);6-9H,11H2,1-5H3,(H,26,27)(H2,23,24,25)/t3*17-;/m111./s1
• InChIKey: VKWNIGYKYSXZIE-BUWKIYKJSA-N
• XLogP: 13.62
• TPSA: 433.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1737.22
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 161326804) is 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N[C@@H]3CCNC3)c2C#N)c1.CNC(=O)c1ccc(C)c(Nc2nc(N[C@@H]3CCNC3)c(C#N)c(N(C)CC(C)(C)C)n2)c1.CONC(=O)c1ccc(C)c(Nc2nc(NCC(C)(C)C)c(C#N)cc2F)c1.[C-]#[N+]c1c(Nc2cc(C(=O)NC)ccc2C)nc(N[C@@H]2CCNC2)nc1N(C)CC(C)(C)C.

What is the InChIKey of 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is VKWNIGYKYSXZIE-BUWKIYKJSA-N. The full InChI is InChI=1S/3C24H34N8O.C20H24FN5O2/c1-15-8-9-16(22(33)26-6)12-18(15)29-20-19(25-5)21(32(7)14-24(2,3)4)31-23(30-20)28-17-10-11-27-13-17;1-15-7-8-16(22(33)26-5)11-19(15)29-23-30-20(28-17-9-10-27-13-17)18(12-25)21(31-23)32(6)14-24(2,3)4;1-15-7-8-16(22(33)26-5)11-19(15)29-21-18(12-25)20(28-17-9-10-27-13-17)30-23(31-21)32(6)14-24(2,3)4;1-12-6-7-13(19(27)26-28-5)9-16(12)24-18-15(21)8-14(10-22)17(25-18)23-11-20(2,3)4/h8-9,12,17,27H,10-11,13-14H2,1-4,6-7H3,(H,26,33)(H2,28,29,30,31);2*7-8,11,17,27H,9-10,13-14H2,1-6H3,(H,26,33)(H2,28,29,30,31);6-9H,11H2,1-5H3,(H,26,27)(H2,23,24,25)/t3*17-;/m111./s1.

What are the key properties of 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 1737.22 g/mol, XLogP of 13.62, 27 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-cyano-6-(2,2-dimethylpropylamino)-3-fluoro-2-pyridinyl]amino]-N-methoxy-4-methylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide;3-[[6-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 161326804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).