(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea

C97H116N30O8 — CID 164963784

About (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea

(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea (PubChem CID 164963784) has the molecular formula C97H116N30O8 and a molecular weight of 1830.20 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
• PubChem CID: 164963784
• Molecular Formula: C97H116N30O8
• Molecular Weight: 1830.20 g/mol
• Exact Mass: 1828.96
• IUPAC Name: (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
• SMILES: C=C(/C=C/CN(C)C)NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C33H40N10O3.C32H38N10O3.C32H38N10O2/c1-41(2)13-4-6-30(44)37-25-5-3-14-43(21-25)26-11-12-34-29(19-26)40-33(45)38-24-9-7-23(8-10-24)28-20-27-31(39-28)35-22-36-32(27)42-15-17-46-18-16-42;1-40(2)12-3-4-29(43)36-24-10-13-42(20-24)25-9-11-33-28(18-25)39-32(44)37-23-7-5-22(6-8-23)27-19-26-30(38-27)34-21-35-31(26)41-14-16-45-17-15-41;1-22(5-4-12-40(2)3)36-25-19-42(20-25)26-10-11-33-29(17-26)39-32(43)37-24-8-6-23(7-9-24)28-18-27-30(38-28)34-21-35-31(27)41-13-15-44-16-14-41/h4,6-12,19-20,22,25H,3,5,13-18,21H2,1-2H3,(H,37,44)(H,35,36,39)(H2,34,38,40,45);3-9,11,18-19,21,24H,10,12-17,20H2,1-2H3,(H,36,43)(H,34,35,38)(H2,33,37,39,44);4-11,17-18,21,25,36H,1,12-16,19-20H2,2-3H3,(H,34,35,38)(H2,33,37,39,43)/b6-4+;4-3+;5-4+
• InChIKey: CERROECPRFMENY-QCBUIJGDSA-N
• XLogP: 10.93
• TPSA: 413.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.20
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea (CID 164963784) is (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea is C=C(/C=C/CN(C)C)NC1CN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(NC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The InChIKey is CERROECPRFMENY-QCBUIJGDSA-N. The full InChI is InChI=1S/C33H40N10O3.C32H38N10O3.C32H38N10O2/c1-41(2)13-4-6-30(44)37-25-5-3-14-43(21-25)26-11-12-34-29(19-26)40-33(45)38-24-9-7-23(8-10-24)28-20-27-31(39-28)35-22-36-32(27)42-15-17-46-18-16-42;1-40(2)12-3-4-29(43)36-24-10-13-42(20-24)25-9-11-33-28(18-25)39-32(44)37-23-7-5-22(6-8-23)27-19-26-30(38-27)34-21-35-31(26)41-14-16-45-17-15-41;1-22(5-4-12-40(2)3)36-25-19-42(20-25)26-10-11-33-29(17-26)39-32(43)37-24-8-6-23(7-9-24)28-18-27-30(38-28)34-21-35-31(27)41-13-15-44-16-14-41/h4,6-12,19-20,22,25H,3,5,13-18,21H2,1-2H3,(H,37,44)(H,35,36,39)(H2,34,38,40,45);3-9,11,18-19,21,24H,10,12-17,20H2,1-2H3,(H,36,43)(H,34,35,38)(H2,33,37,39,44);4-11,17-18,21,25,36H,1,12-16,19-20H2,2-3H3,(H,34,35,38)(H2,33,37,39,43)/b6-4+;4-3+;5-4+.

What are the key properties of (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea has a molecular weight of 1830.20 g/mol, XLogP of 10.93, 28 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea is sourced from PubChem (CID 164963784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).