N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide

C82H96Cl2F9N19O9 — CID 162043512

About N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide

N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 162043512) has the molecular formula C82H96Cl2F9N19O9 and a molecular weight of 1733.68 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 162043512
• Molecular Formula: C82H96Cl2F9N19O9
• Molecular Weight: 1733.68 g/mol
• Exact Mass: 1731.69
• IUPAC Name: N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide
• SMILES: C=C(CCl)COc1ccc(CNc2cc(Nc3ccc(C(=O)NCC(C)(C)CC)cn3)nc(OCC(F)(F)F)n2)cc1.C=C(CCl)COc1ccc(CNc2cc(Nc3ccc(C(=O)NCC(C)(C)CN)cn3)nc(OCC(F)(F)F)n2)cc1.CCC(C)(C)CNC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
• InChI: InChI=1S/C29H34ClF3N6O3.C28H33ClF3N7O3.C25H29F3N6O3/c1-5-28(3,4)17-36-26(40)21-8-11-23(35-15-21)37-25-12-24(38-27(39-25)42-18-29(31,32)33)34-14-20-6-9-22(10-7-20)41-16-19(2)13-30;1-18(11-29)14-41-21-7-4-19(5-8-21)12-34-23-10-24(39-26(38-23)42-17-28(30,31)32)37-22-9-6-20(13-35-22)25(40)36-16-27(2,3)15-33;1-4-24(2,3)14-31-22(36)17-7-10-19(30-13-17)32-21-11-20(29-12-16-5-8-18(35)9-6-16)33-23(34-21)37-15-25(26,27)28/h6-12,15H,2,5,13-14,16-18H2,1,3-4H3,(H,36,40)(H2,34,35,37,38,39);4-10,13H,1,11-12,14-17,33H2,2-3H3,(H,36,40)(H2,34,35,37,38,39);5-11,13,35H,4,12,14-15H2,1-3H3,(H,31,36)(H2,29,30,32,33,34)
• InChIKey: YXPBXDQKFFUZNZ-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 367.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1733.68
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 162043512) is N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide is C=C(CCl)COc1ccc(CNc2cc(Nc3ccc(C(=O)NCC(C)(C)CC)cn3)nc(OCC(F)(F)F)n2)cc1.C=C(CCl)COc1ccc(CNc2cc(Nc3ccc(C(=O)NCC(C)(C)CN)cn3)nc(OCC(F)(F)F)n2)cc1.CCC(C)(C)CNC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.

What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is YXPBXDQKFFUZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O3.C28H33ClF3N7O3.C25H29F3N6O3/c1-5-28(3,4)17-36-26(40)21-8-11-23(35-15-21)37-25-12-24(38-27(39-25)42-18-29(31,32)33)34-14-20-6-9-22(10-7-20)41-16-19(2)13-30;1-18(11-29)14-41-21-7-4-19(5-8-21)12-34-23-10-24(39-26(38-23)42-17-28(30,31)32)37-22-9-6-20(13-35-22)25(40)36-16-27(2,3)15-33;1-4-24(2,3)14-31-22(36)17-7-10-19(30-13-17)32-21-11-20(29-12-16-5-8-18(35)9-6-16)33-23(34-21)37-15-25(26,27)28/h6-12,15H,2,5,13-14,16-18H2,1,3-4H3,(H,36,40)(H2,34,35,37,38,39);4-10,13H,1,11-12,14-17,33H2,2-3H3,(H,36,40)(H2,34,35,37,38,39);5-11,13,35H,4,12,14-15H2,1-3H3,(H,31,36)(H2,29,30,32,33,34).

What are the key properties of N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide?

N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 1733.68 g/mol, XLogP of 16.61, 41 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,2-dimethylpropyl)-6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide;6-[[6-[[4-[2-(chloromethyl)prop-2-enoxy]phenyl]methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]-N-(2,2-dimethylbutyl)pyridine-3-carboxamide;N-(2,2-dimethylbutyl)-6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 162043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).