(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)

C175H180N36O20S2 — CID 158108898

About (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)

(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide) (PubChem CID 158108898) has the molecular formula C175H180N36O20S2 and a molecular weight of 3171.73 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide).

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)
• PubChem CID: 158108898
• Molecular Formula: C175H180N36O20S2
• Molecular Weight: 3171.73 g/mol
• Exact Mass: 3169.36
• IUPAC Name: (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)
• SMILES: CC#CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CC#CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CC#CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1
• InChI: InChI=1S/2C30H33N7O3.C29H33N7O4S.2C29H27N5O3.C28H27N5O4S/c2*1-36(2)11-3-4-28(39)34-24-10-9-23(31-19-24)17-25(38)16-21-5-7-22(8-6-21)27-18-26-29(35-27)32-20-33-30(26)37-12-14-40-15-13-37;1-35(2)11-3-4-27(37)33-23-9-10-24(30-17-23)19-41(38,39)18-21-5-7-22(8-6-21)26-16-25-28(34-26)31-20-32-29(25)36-12-14-40-15-13-36;2*1-2-3-27(36)32-23-10-6-21(7-11-23)17-24(35)16-20-4-8-22(9-5-20)26-18-25-28(33-26)30-19-31-29(25)34-12-14-37-15-13-34;1-2-3-26(34)31-23-10-6-21(7-11-23)18-38(35,36)17-20-4-8-22(9-5-20)25-16-24-27(32-25)29-19-30-28(24)33-12-14-37-15-13-33/h2*3-10,18-20H,11-17H2,1-2H3,(H,34,39)(H,32,33,35);3-10,16-17,20H,11-15,18-19H2,1-2H3,(H,33,37)(H,31,32,34);2*4-11,18-19H,12-17H2,1H3,(H,32,36)(H,30,31,33);4-11,16,19H,12-15,17-18H2,1H3,(H,31,34)(H,29,30,32)/b3*4-3+
• InChIKey: FQEGVRDLUPCLTH-OCLMOVOUSA-N
• XLogP: 20.66
• TPSA: 683.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 44
• Rotatable Bonds: 51
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3171.73
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)?

The IUPAC name of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide) (CID 158108898) is (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide).

What is the SMILES notation for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)?

The canonical SMILES for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide) is CC#CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CC#CC(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CC#CC(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CS(=O)(=O)Cc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)nc1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)?

The InChIKey is FQEGVRDLUPCLTH-OCLMOVOUSA-N. The full InChI is InChI=1S/2C30H33N7O3.C29H33N7O4S.2C29H27N5O3.C28H27N5O4S/c2*1-36(2)11-3-4-28(39)34-24-10-9-23(31-19-24)17-25(38)16-21-5-7-22(8-6-21)27-18-26-29(35-27)32-20-33-30(26)37-12-14-40-15-13-37;1-35(2)11-3-4-27(37)33-23-9-10-24(30-17-23)19-41(38,39)18-21-5-7-22(8-6-21)26-16-25-28(34-26)31-20-32-29(25)36-12-14-40-15-13-36;2*1-2-3-27(36)32-23-10-6-21(7-11-23)17-24(35)16-20-4-8-22(9-5-20)26-18-25-28(33-26)30-19-31-29(25)34-12-14-37-15-13-34;1-2-3-26(34)31-23-10-6-21(7-11-23)18-38(35,36)17-20-4-8-22(9-5-20)25-16-24-27(32-25)29-19-30-28(24)33-12-14-37-15-13-33/h2*3-10,18-20H,11-17H2,1-2H3,(H,34,39)(H,32,33,35);3-10,16-17,20H,11-15,18-19H2,1-2H3,(H,33,37)(H,31,32,34);2*4-11,18-19H,12-17H2,1H3,(H,32,36)(H,30,31,33);4-11,16,19H,12-15,17-18H2,1H3,(H,31,34)(H,29,30,32)/b3*4-3+;;;.

What are the key properties of (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide)?

(E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide) has a molecular weight of 3171.73 g/mol, XLogP of 20.66, 51 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[6-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]-3-pyridinyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[6-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-3-pyridinyl]but-2-enamide);N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methylsulfonylmethyl]phenyl]but-2-ynamide;bis(N-[4-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]phenyl]but-2-ynamide) is sourced from PubChem (CID 158108898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).