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

C172H204N38O15 — CID 159467292

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

bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane (PubChem CID 159467292) has the molecular formula C172H204N38O15 and a molecular weight of 3043.77 g/mol. Its IUPAC name is bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane.

Molecular Properties

• Compound Name: bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane
• PubChem CID: 159467292
• Molecular Formula: C172H204N38O15
• Molecular Weight: 3043.77 g/mol
• Exact Mass: 3041.64
• IUPAC Name: bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane
• SMILES: C.CN(C)C/C=C/C(=O)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C35H42N8O3.2C34H40N8O3.2C34H39N7O3.CH4/c1-41(2)13-4-6-33(45)39-27-5-3-14-43(23-27)29-11-12-36-28(20-29)21-30(44)19-25-7-9-26(10-8-25)32-22-31-34(40-32)37-24-38-35(31)42-15-17-46-18-16-42;2*1-40(2)12-3-4-32(44)38-26-10-13-42(22-26)28-9-11-35-27(19-28)20-29(43)18-24-5-7-25(8-6-24)31-21-30-33(39-31)36-23-37-34(30)41-14-16-45-17-15-41;2*1-39(2)11-3-4-29(42)17-25-21-41(22-25)28-9-10-35-27(18-28)19-30(43)16-24-5-7-26(8-6-24)32-20-31-33(38-32)36-23-37-34(31)40-12-14-44-15-13-40;/h4,6-12,20,22,24,27H,3,5,13-19,21,23H2,1-2H3,(H,39,45)(H,37,38,40);2*3-9,11,19,21,23,26H,10,12-18,20,22H2,1-2H3,(H,38,44)(H,36,37,39);2*3-10,18,20,23,25H,11-17,19,21-22H2,1-2H3,(H,36,37,38);1H4/b6-4+;4*4-3+
• InChIKey: LVITYNREMSKDHS-ZQCJWKDESA-N
• XLogP: 17.54
• TPSA: 573.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 45
• Rotatable Bonds: 57
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3043.77
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane (CID 159467292) is bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane.

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

The canonical SMILES for bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane is C.CN(C)C/C=C/C(=O)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is LVITYNREMSKDHS-ZQCJWKDESA-N. The full InChI is InChI=1S/C35H42N8O3.2C34H40N8O3.2C34H39N7O3.CH4/c1-41(2)13-4-6-33(45)39-27-5-3-14-43(23-27)29-11-12-36-28(20-29)21-30(44)19-25-7-9-26(10-8-25)32-22-31-34(40-32)37-24-38-35(31)42-15-17-46-18-16-42;2*1-40(2)12-3-4-32(44)38-26-10-13-42(22-26)28-9-11-35-27(19-28)20-29(43)18-24-5-7-25(8-6-24)31-21-30-33(39-31)36-23-37-34(30)41-14-16-45-17-15-41;2*1-39(2)11-3-4-29(42)17-25-21-41(22-25)28-9-10-35-27(18-28)19-30(43)16-24-5-7-26(8-6-24)32-20-31-33(38-32)36-23-37-34(31)40-12-14-44-15-13-40;/h4,6-12,20,22,24,27H,3,5,13-19,21,23H2,1-2H3,(H,39,45)(H,37,38,40);2*3-9,11,19,21,23,26H,10,12-18,20,22H2,1-2H3,(H,38,44)(H,36,37,39);2*3-10,18,20,23,25H,11-17,19,21-22H2,1-2H3,(H,36,37,38);1H4/b6-4+;4*4-3+;.

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

bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane has a molecular weight of 3043.77 g/mol, XLogP of 17.54, 57 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for bis((E)-5-(dimethylamino)-1-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]pent-3-en-2-one);(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide);methane is sourced from PubChem (CID 159467292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).