N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C118H137F6N33O8 — CID 157137256

About N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 157137256) has the molecular formula C118H137F6N33O8 and a molecular weight of 2259.60 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 157137256
• Molecular Formula: C118H137F6N33O8
• Molecular Weight: 2259.60 g/mol
• Exact Mass: 2258.12
• IUPAC Name: N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCN(CCN(C)C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H39N9O2.C30H35F2N9O2.C29H34F2N8O2.C27H29F2N7O2/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-7-23-20-35-39(3)28(23)16-22)30(43-4)19-29(26)41-14-12-40(13-15-41)24-8-10-38(2)11-9-24;1-5-29(42)37-23-15-24(27(43-30(31)32)17-26(23)41-12-10-40(11-13-41)9-8-38(2)3)36-28-16-22(33-19-34-28)20-6-7-21-18-35-39(4)25(21)14-20;1-6-28(40)36-22-14-23(26(41-29(30)31)16-25(22)37(4)11-12-39(7-2)8-3)35-27-15-21(32-18-33-27)19-9-10-20-17-34-38(5)24(20)13-19;1-5-26(37)34-21-13-22(24(38-27(28)29)12-17(21)7-6-10-35(2)3)33-25-14-20(30-16-31-25)18-8-9-19-15-32-36(4)23(19)11-18/h5-7,16-21,24H,1,8-15H2,2-4H3,(H,37,42)(H,33,34,36);5-7,14-19,30H,1,8-13H2,2-4H3,(H,37,42)(H,33,34,36);6,9-10,13-18,29H,1,7-8,11-12H2,2-5H3,(H,36,40)(H,32,33,35);5,8-9,11-16,27H,1,6-7,10H2,2-4H3,(H,34,37)(H,30,31,33)
• InChIKey: AJTMZPQTAIZKOR-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 405.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.60
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 157137256) is N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCN(CCN(C)C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is AJTMZPQTAIZKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2.C30H35F2N9O2.C29H34F2N8O2.C27H29F2N7O2/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-7-23-20-35-39(3)28(23)16-22)30(43-4)19-29(26)41-14-12-40(13-15-41)24-8-10-38(2)11-9-24;1-5-29(42)37-23-15-24(27(43-30(31)32)17-26(23)41-12-10-40(11-13-41)9-8-38(2)3)36-28-16-22(33-19-34-28)20-6-7-21-18-35-39(4)25(21)14-20;1-6-28(40)36-22-14-23(26(41-29(30)31)16-25(22)37(4)11-12-39(7-2)8-3)35-27-15-21(32-18-33-27)19-9-10-20-17-34-38(5)24(20)13-19;1-5-26(37)34-21-13-22(24(38-27(28)29)12-17(21)7-6-10-35(2)3)33-25-14-20(30-16-31-25)18-8-9-19-15-32-36(4)23(19)11-18/h5-7,16-21,24H,1,8-15H2,2-4H3,(H,37,42)(H,33,34,36);5-7,14-19,30H,1,8-13H2,2-4H3,(H,37,42)(H,33,34,36);6,9-10,13-18,29H,1,7-8,11-12H2,2-5H3,(H,36,40)(H,32,33,35);5,8-9,11-16,27H,1,6-7,10H2,2-4H3,(H,34,37)(H,30,31,33).

What are the key properties of N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 2259.60 g/mol, XLogP of 18.58, 43 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(diethylamino)ethyl-methylamino]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157137256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).