(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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)
SMILESCC#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
InChIInChI=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+;;;
InChIKeyFQEGVRDLUPCLTH-OCLMOVOUSA-N
MW3171.73 g/mol
LogP20.66
Rot. Bonds51
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).
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Sources
- PubChem CID 158108898 — identifiers, structure, computed properties (public domain)
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