N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C53H45F3N12O3 — CID 170101390

About N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 170101390) has the molecular formula C53H45F3N12O3 and a molecular weight of 955.02 g/mol. Its IUPAC name is N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 170101390
• Molecular Formula: C53H45F3N12O3
• Molecular Weight: 955.02 g/mol
• Exact Mass: 954.37
• IUPAC Name: N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(COCCNc2cc(-c3cccc(-c4cc(NC(=O)c5ccnc(C(C)(C)C#N)c5)cnc4C)c3)ncn2)nc(-c2ccnc(N)c2)c1
• InChI: InChI=1S/C53H45F3N12O3/c1-31-8-9-39(67-50(69)37-12-14-60-47(22-37)53(54,55)56)24-42(31)38-19-41(66-45(20-38)35-10-15-61-48(58)23-35)28-71-17-16-62-49-26-44(64-30-65-49)34-7-5-6-33(18-34)43-25-40(27-63-32(43)2)68-51(70)36-11-13-59-46(21-36)52(3,4)29-57/h5-15,18-27,30H,16-17,28H2,1-4H3,(H2,58,61)(H,67,69)(H,68,70)(H,62,64,65)
• InChIKey: TUJDCMATLSGMLD-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 219.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.02
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 170101390) is N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(COCCNc2cc(-c3cccc(-c4cc(NC(=O)c5ccnc(C(C)(C)C#N)c5)cnc4C)c3)ncn2)nc(-c2ccnc(N)c2)c1.

What is the InChIKey of N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The InChIKey is TUJDCMATLSGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45F3N12O3/c1-31-8-9-39(67-50(69)37-12-14-60-47(22-37)53(54,55)56)24-42(31)38-19-41(66-45(20-38)35-10-15-61-48(58)23-35)28-71-17-16-62-49-26-44(64-30-65-49)34-7-5-6-33(18-34)43-25-40(27-63-32(43)2)68-51(70)36-11-13-59-46(21-36)52(3,4)29-57/h5-15,18-27,30H,16-17,28H2,1-4H3,(H2,58,61)(H,67,69)(H,68,70)(H,62,64,65).

What are the key properties of N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 955.02 g/mol, XLogP of 10.27, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[6-[2-[[6-(2-amino-4-pyridinyl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]methoxy]ethylamino]pyrimidin-4-yl]phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 170101390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).