N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide

C116H136N32O7 — CID 157078691

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 157078691) has the molecular formula C116H136N32O7 and a molecular weight of 2090.58 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 157078691
• Molecular Formula: C116H136N32O7
• Molecular Weight: 2090.58 g/mol
• Exact Mass: 2089.13
• IUPAC Name: N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(CC)cc1N1CCC(N2CCOCC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(CC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N(C)C)C1.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCNC(C)C
• InChI: InChI=1S/C32H38N8O2.C28H32N8O2.C28H34N8O2.C28H32N8O/c1-4-22-17-30(40-10-8-25(9-11-40)39-12-14-42-15-13-39)28(37-32(41)5-2)18-27(22)36-31-19-26(33-21-34-31)23-6-7-29-24(16-23)20-35-38(29)3;1-6-28(37)33-22-12-23(26(38-5)14-25(22)36-10-9-20(16-36)34(2)3)32-27-13-21(29-17-30-27)18-7-8-24-19(11-18)15-31-35(24)4;1-7-27(37)32-22-15-23(26(38-6)16-25(22)35(4)13-12-29-18(2)3)34-28-30-11-10-21(33-28)19-8-9-24-20(14-19)17-31-36(24)5;1-5-19-14-26(36-11-9-34(3)10-12-36)24(33-28(37)6-2)15-23(19)32-27-16-22(29-18-30-27)20-7-8-25-21(13-20)17-31-35(25)4/h5-7,16-21,25H,2,4,8-15H2,1,3H3,(H,37,41)(H,33,34,36);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32);7-11,14-18,29H,1,12-13H2,2-6H3,(H,32,37)(H,30,33,34);6-8,13-18H,2,5,9-12H2,1,3-4H3,(H,33,37)(H,29,30,32)
• InChIKey: ADGVGQARILTWER-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 401.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.58
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

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-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide (CID 157078691) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(CC)cc1N1CCC(N2CCOCC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(CC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCC(N(C)C)C1.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N(C)CCNC(C)C.

What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is ADGVGQARILTWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2.C28H32N8O2.C28H34N8O2.C28H32N8O/c1-4-22-17-30(40-10-8-25(9-11-40)39-12-14-42-15-13-39)28(37-32(41)5-2)18-27(22)36-31-19-26(33-21-34-31)23-6-7-29-24(16-23)20-35-38(29)3;1-6-28(37)33-22-12-23(26(38-5)14-25(22)36-10-9-20(16-36)34(2)3)32-27-13-21(29-17-30-27)18-7-8-24-19(11-18)15-31-35(24)4;1-7-27(37)32-22-15-23(26(38-6)16-25(22)35(4)13-12-29-18(2)3)34-28-30-11-10-21(33-28)19-8-9-24-20(14-19)17-31-36(24)5;1-5-19-14-26(36-11-9-34(3)10-12-36)24(33-28(37)6-2)15-23(19)32-27-16-22(29-18-30-27)20-7-8-25-21(13-20)17-31-35(25)4/h5-7,16-21,25H,2,4,8-15H2,1,3H3,(H,37,41)(H,33,34,36);6-8,11-15,17,20H,1,9-10,16H2,2-5H3,(H,33,37)(H,29,30,32);7-11,14-18,29H,1,12-13H2,2-6H3,(H,32,37)(H,30,33,34);6-8,13-18H,2,5,9-12H2,1,3-4H3,(H,33,37)(H,29,30,32).

What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide?

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 2090.58 g/mol, XLogP of 17.36, 34 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-ethyl-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157078691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).