N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C82H82FN21O6 — CID 158369063

About N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158369063) has the molecular formula C82H82FN21O6 and a molecular weight of 1476.70 g/mol. Its IUPAC name is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 158369063
• Molecular Formula: C82H82FN21O6
• Molecular Weight: 1476.70 g/mol
• Exact Mass: 1475.67
• IUPAC Name: N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CCF)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4nc(CN(C)C)ccc4c3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C28H30FN7O2.C27H27N7O2.C27H25N7O2/c1-3-25(37)30-21-5-4-6-23(19-21)38-27-24-11-13-36(14-12-29)26(24)32-28(33-27)31-20-7-9-22(10-8-20)35-17-15-34(2)16-18-35;1-4-24(35)29-19-6-5-7-21(17-19)36-26-22-10-12-28-25(22)31-27(32-26)30-20-8-9-23-18(16-20)11-13-34(23)15-14-33(2)3;1-4-24(35)30-18-6-5-7-21(15-18)36-26-22-12-13-28-25(22)32-27(33-26)31-19-10-11-23-17(14-19)8-9-20(29-23)16-34(2)3/h3-11,13,19H,1,12,14-18H2,2H3,(H,30,37)(H,31,32,33);4-13,16-17H,1,14-15H2,2-3H3,(H,29,35)(H2,28,30,31,32);4-15H,1,16H2,2-3H3,(H,30,35)(H2,28,31,32,33)
• InChIKey: GUJRJZGQEDTLJK-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 295.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1476.70
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158369063) is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3c2ccn3CCF)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4nc(CN(C)C)ccc4c3)nc3[nH]ccc23)c1.

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

The InChIKey is GUJRJZGQEDTLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2.C27H27N7O2.C27H25N7O2/c1-3-25(37)30-21-5-4-6-23(19-21)38-27-24-11-13-36(14-12-29)26(24)32-28(33-27)31-20-7-9-22(10-8-20)35-17-15-34(2)16-18-35;1-4-24(35)29-19-6-5-7-21(17-19)36-26-22-10-12-28-25(22)31-27(32-26)30-20-8-9-23-18(16-20)11-13-34(23)15-14-33(2)3;1-4-24(35)30-18-6-5-7-21(15-18)36-26-22-12-13-28-25(22)32-27(33-26)31-19-10-11-23-17(14-19)8-9-20(29-23)16-34(2)3/h3-11,13,19H,1,12,14-18H2,2H3,(H,30,37)(H,31,32,33);4-13,16-17H,1,14-15H2,2-3H3,(H,29,35)(H2,28,30,31,32);4-15H,1,16H2,2-3H3,(H,30,35)(H2,28,31,32,33).

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

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1476.70 g/mol, XLogP of 15.18, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[[2-[(dimethylamino)methyl]quinolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[7-(2-fluoroethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158369063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).