1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C55H74Cl2N11O11P3 — CID 159538177

About 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 159538177) has the molecular formula C55H74Cl2N11O11P3 and a molecular weight of 1229.09 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 159538177
• Molecular Formula: C55H74Cl2N11O11P3
• Molecular Weight: 1229.09 g/mol
• Exact Mass: 1227.42
• IUPAC Name: 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• SMILES: CC#CC(=O)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1
• InChI: InChI=1S/C20H18ClN5O2.C16H16ClN5O.C9H21O6P3.C6H15N.C4H4O2/c1-2-4-17(27)26-15-6-3-5-13(9-15)10-24-20(28)25-11-14-7-8-22-19-18(14)16(21)12-23-19;17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;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/h3,5-9,12H,10-11H2,1H3,(H,22,23)(H,26,27)(H2,24,25,28);1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6)
• InChIKey: MDWAYXFATAOFDO-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 314.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.09
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	9
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)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The IUPAC name of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 159538177) is 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CC#CC(=O)Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1.CC#CC(=O)O.CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.Nc1cccc(CNC(=O)NCc2ccnc3[nH]cc(Cl)c23)c1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The InChIKey is MDWAYXFATAOFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2.C16H16ClN5O.C9H21O6P3.C6H15N.C4H4O2/c1-2-4-17(27)26-15-6-3-5-13(9-15)10-24-20(28)25-11-14-7-8-22-19-18(14)16(21)12-23-19;17-13-9-20-15-14(13)11(4-5-19-15)8-22-16(23)21-7-10-2-1-3-12(18)6-10;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/h3,5-9,12H,10-11H2,1H3,(H,22,23)(H,26,27)(H2,24,25,28);1-6,9H,7-8,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;4-6H2,1-3H3;1H3,(H,5,6).

What are the key properties of 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1229.09 g/mol, XLogP of 12.28, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;but-2-ynoic acid;N-[3-[[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methylcarbamoylamino]methyl]phenyl]but-2-ynamide;N,N-diethylethanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 159538177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).