(E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)

C150H161N33O16S — CID 158049746

About (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)

(E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) (PubChem CID 158049746) has the molecular formula C150H161N33O16S and a molecular weight of 2714.22 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide).

Molecular Properties

• Compound Name: (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)
• PubChem CID: 158049746
• Molecular Formula: C150H161N33O16S
• Molecular Weight: 2714.22 g/mol
• Exact Mass: 2712.25
• IUPAC Name: (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)
• SMILES: C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)CC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C36H43N7O3.C34H40N8O3.2C27H26N6O3.C26H26N6O4S/c1-41(2)13-3-4-30(44)20-27-10-14-42(15-11-27)24-28-9-12-37-33(21-28)34(45)22-26-5-7-29(8-6-26)32-23-31-35(40-32)38-25-39-36(31)43-16-18-46-19-17-43;1-40(2)12-3-4-32(44)38-27-10-13-41(22-27)21-25-9-11-35-30(18-25)31(43)19-24-5-7-26(8-6-24)29-20-28-33(39-29)36-23-37-34(28)42-14-16-45-17-15-42;2*1-2-25(35)31-21-8-7-20(28-16-21)14-22(34)13-18-3-5-19(6-4-18)24-15-23-26(32-24)29-17-30-27(23)33-9-11-36-12-10-33;1-2-24(33)30-20-7-8-21(27-14-20)16-37(34,35)15-18-3-5-19(6-4-18)23-13-22-25(31-23)28-17-29-26(22)32-9-11-36-12-10-32/h3-9,12,21,23,25,27H,10-11,13-20,22,24H2,1-2H3,(H,38,39,40);3-9,11,18,20,23,27H,10,12-17,19,21-22H2,1-2H3,(H,38,44)(H,36,37,39);2*2-8,15-17H,1,9-14H2,(H,31,35)(H,29,30,32);2-8,13-14,17H,1,9-12,15-16H2,(H,30,33)(H,28,29,31)/b2*4-3+
• InChIKey: FJIJWUOTOLNIHH-VVDZMTNVSA-N
• XLogP: 17.43
• TPSA: 583.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 47
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2714.22
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The IUPAC name of (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) (CID 158049746) is (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide).

What is the SMILES notation for (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The canonical SMILES for (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) is C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.C=CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)CC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

The InChIKey is FJIJWUOTOLNIHH-VVDZMTNVSA-N. The full InChI is InChI=1S/C36H43N7O3.C34H40N8O3.2C27H26N6O3.C26H26N6O4S/c1-41(2)13-3-4-30(44)20-27-10-14-42(15-11-27)24-28-9-12-37-33(21-28)34(45)22-26-5-7-29(8-6-26)32-23-31-35(40-32)38-25-39-36(31)43-16-18-46-19-17-43;1-40(2)12-3-4-32(44)38-27-10-13-41(22-27)21-25-9-11-35-30(18-25)31(43)19-24-5-7-26(8-6-24)29-20-28-33(39-29)36-23-37-34(28)42-14-16-45-17-15-42;2*1-2-25(35)31-21-8-7-20(28-16-21)14-22(34)13-18-3-5-19(6-4-18)24-15-23-26(32-24)29-17-30-27(23)33-9-11-36-12-10-33;1-2-24(33)30-20-7-8-21(27-14-20)16-37(34,35)15-18-3-5-19(6-4-18)23-13-22-25(31-23)28-17-29-26(22)32-9-11-36-12-10-32/h3-9,12,21,23,25,27H,10-11,13-20,22,24H2,1-2H3,(H,38,39,40);3-9,11,18,20,23,27H,10,12-17,19,21-22H2,1-2H3,(H,38,44)(H,36,37,39);2*2-8,15-17H,1,9-14H2,(H,31,35)(H,29,30,32);2-8,13-14,17H,1,9-12,15-16H2,(H,30,33)(H,28,29,31)/b2*4-3+;;;.

What are the key properties of (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide)?

(E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) has a molecular weight of 2714.22 g/mol, XLogP of 17.43, 47 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]pent-3-en-2-one;(E)-4-(dimethylamino)-N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]but-2-enamide;N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]prop-2-enamide;bis(N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]prop-2-enamide) is sourced from PubChem (CID 158049746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).