N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C79H84F10N24O7 — CID 158341051

About N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158341051) has the molecular formula C79H84F10N24O7 and a molecular weight of 1671.68 g/mol. Its IUPAC name is N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158341051
• Molecular Formula: C79H84F10N24O7
• Molecular Weight: 1671.68 g/mol
• Exact Mass: 1670.68
• IUPAC Name: N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCF)C4)nc3CO)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C28H29F3N8O3.C26H28F4N8O2.C25H27F3N8O2/c1-3-23(40)33-18-5-4-6-19(15-18)34-24-20(28(29,30)31)16-32-27(37-24)35-21-9-10-22(36-25(21)42-2)38-11-13-39(14-12-38)26(41)17-7-8-17;1-2-23(40)33-16-4-3-5-17(12-16)34-24-19(26(28,29)30)13-31-25(37-24)36-20-6-7-22(35-21(20)15-39)32-18-8-10-38(14-18)11-9-27;1-4-22(37)31-16-6-5-7-17(12-16)32-23-18(25(26,27)28)14-30-24(34-23)33-19-15-29-21(13-20(19)38-3)36-10-8-35(2)9-11-36/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,33,40)(H2,32,34,35,37);2-7,12-13,18,39H,1,8-11,14-15H2,(H,32,35)(H,33,40)(H2,31,34,36,37);4-7,12-15H,1,8-11H2,2-3H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: GRDWHXMWFQBYPA-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 359.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.68
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158341051) is N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCF)C4)nc3CO)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GRDWHXMWFQBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3.C26H28F4N8O2.C25H27F3N8O2/c1-3-23(40)33-18-5-4-6-19(15-18)34-24-20(28(29,30)31)16-32-27(37-24)35-21-9-10-22(36-25(21)42-2)38-11-13-39(14-12-38)26(41)17-7-8-17;1-2-23(40)33-16-4-3-5-17(12-16)34-24-19(26(28,29)30)13-31-25(37-24)36-20-6-7-22(35-21(20)15-39)32-18-8-10-38(14-18)11-9-27;1-4-22(37)31-16-6-5-7-17(12-16)32-23-18(25(26,27)28)14-30-24(34-23)33-19-15-29-21(13-20(19)38-3)36-10-8-35(2)9-11-36/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,33,40)(H2,32,34,35,37);2-7,12-13,18,39H,1,8-11,14-15H2,(H,32,35)(H,33,40)(H2,31,34,36,37);4-7,12-15H,1,8-11H2,2-3H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1671.68 g/mol, XLogP of 13.28, 28 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[6-[[1-(2-fluoroethyl)pyrrolidin-3-yl]amino]-2-(hydroxymethyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[4-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158341051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).