1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

C61H90Cl2N7O11P3 — CID 157473380

About 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (PubChem CID 157473380) has the molecular formula C61H90Cl2N7O11P3 and a molecular weight of 1262.26 g/mol. Its IUPAC name is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
• PubChem CID: 157473380
• Molecular Formula: C61H90Cl2N7O11P3
• Molecular Weight: 1262.26 g/mol
• Exact Mass: 1260.54
• IUPAC Name: 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride
• SMILES: C.CC#CC(=O)Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.[2H]C
• InChI: InChI=1S/C22H21N3O2.C18H19N3O.C9H21O6P3.C6H15N.C4H4O2.2CH4.2ClH/c1-2-4-21(27)25-18-6-3-5-16(15-18)7-9-19(26)10-8-17-11-13-23-22-20(17)12-14-24-22;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-2-3-4(5)6;;;;/h3,5-6,11-15H,7-10H2,1H3,(H,23,24)(H,25,27);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6);2*1H4;2*1H/i;;;;;1D
• InChIKey: QROVDZFDBRIFFM-MQTHTPQTSA-N
• XLogP: 15.36
• TPSA: 266.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.26
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The IUPAC name of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride (CID 157473380) is 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride.

What is the SMILES notation for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The canonical SMILES for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is C.CC#CC(=O)Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Cl.Cl.Nc1cccc(CCC(=O)CCc2ccnc3[nH]ccc23)c1.[2H]C.

What is the InChIKey of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

The InChIKey is QROVDZFDBRIFFM-MQTHTPQTSA-N. The full InChI is InChI=1S/C22H21N3O2.C18H19N3O.C9H21O6P3.C6H15N.C4H4O2.2CH4.2ClH/c1-2-4-21(27)25-18-6-3-5-16(15-18)7-9-19(26)10-8-17-11-13-23-22-20(17)12-14-24-22;19-15-3-1-2-13(12-15)4-6-16(22)7-5-14-8-10-20-18-17(14)9-11-21-18;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;1-4-7(5-2)6-3;1-2-3-4(5)6;;;;/h3,5-6,11-15H,7-10H2,1H3,(H,23,24)(H,25,27);1-3,8-12H,4-7,19H2,(H,20,21);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6);2*1H4;2*1H/i;;;;;1D;;;.

What are the key properties of 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride?

1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride has a molecular weight of 1262.26 g/mol, XLogP of 15.36, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;but-2-ynoic acid;deuteriomethane;N,N-diethylethanamine;methane;N-[3-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]but-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide;dihydrochloride is sourced from PubChem (CID 157473380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).