N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide

C109H107F8N27O6 — CID 158991730

About N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide (PubChem CID 158991730) has the molecular formula C109H107F8N27O6 and a molecular weight of 2043.22 g/mol. Its IUPAC name is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
• PubChem CID: 158991730
• Molecular Formula: C109H107F8N27O6
• Molecular Weight: 2043.22 g/mol
• Exact Mass: 2041.88
• IUPAC Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2OC)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4nc(CN(C)C)ccc4c3)ncc2OC)c1
• InChI: InChI=1S/C28H27F2N7O.C27H26F2N8O.C27H26F2N6O2.C27H28F2N6O2/c1-4-24(38)32-20-7-5-6-19(17-20)28(29,30)25-22-10-12-31-26(22)35-27(34-25)33-21-8-9-23-18(16-21)11-13-37(23)15-14-36(2)3;1-4-22(38)32-19-7-5-6-18(15-19)27(28,29)24-23-25(31-16-30-23)35-26(34-24)33-20-8-9-21-17(14-20)10-11-37(21)13-12-36(2)3;1-5-24(36)32-19-8-6-7-18(14-19)27(28,29)25-23(37-4)15-30-26(34-25)33-20-11-12-22-17(13-20)9-10-21(31-22)16-35(2)3;1-5-24(36)31-20-8-6-7-19(16-20)27(28,29)25-23(37-4)17-30-26(33-25)32-21-9-10-22-18(15-21)11-12-35(22)14-13-34(2)3/h4-13,16-17H,1,14-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);4-11,14-16H,1,12-13H2,2-3H3,(H,32,38)(H2,30,31,33,34,35);5-15H,1,16H2,2-4H3,(H,32,36)(H,30,33,34);5-12,15-17H,1,13-14H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: JQFZEKUNOGOTMK-UHFFFAOYSA-N
• XLogP: 20.47
• TPSA: 371.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.22
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	10
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-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide (CID 158991730) is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)ncc2OC)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4nc(CN(C)C)ccc4c3)ncc2OC)c1.

What is the InChIKey of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?

The InChIKey is JQFZEKUNOGOTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O.C27H26F2N8O.C27H26F2N6O2.C27H28F2N6O2/c1-4-24(38)32-20-7-5-6-19(17-20)28(29,30)25-22-10-12-31-26(22)35-27(34-25)33-21-8-9-23-18(16-21)11-13-37(23)15-14-36(2)3;1-4-22(38)32-19-7-5-6-18(15-19)27(28,29)24-23-25(31-16-30-23)35-26(34-24)33-20-8-9-21-17(14-20)10-11-37(21)13-12-36(2)3;1-5-24(36)32-19-8-6-7-18(14-19)27(28,29)25-23(37-4)15-30-26(34-25)33-20-11-12-22-17(13-20)9-10-21(31-22)16-35(2)3;1-5-24(36)31-20-8-6-7-19(16-20)27(28,29)25-23(37-4)17-30-26(33-25)32-21-9-10-22-18(15-21)11-12-35(22)14-13-34(2)3/h4-13,16-17H,1,14-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);4-11,14-16H,1,12-13H2,2-3H3,(H,32,38)(H2,30,31,33,34,35);5-15H,1,16H2,2-4H3,(H,32,36)(H,30,33,34);5-12,15-17H,1,13-14H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide has a molecular weight of 2043.22 g/mol, XLogP of 20.47, 37 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-5-methoxypyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158991730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).