N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C61H88N11O13P3S2 — CID 159872910

About N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 159872910) has the molecular formula C61H88N11O13P3S2 and a molecular weight of 1340.49 g/mol. Its IUPAC name is N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

• Compound Name: N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 159872910
• Molecular Formula: C61H88N11O13P3S2
• Molecular Weight: 1340.49 g/mol
• Exact Mass: 1339.52
• IUPAC Name: N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• SMILES: CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(C#Cc1ccccc1)N1CCCC(CNS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=C(O)C#Cc1ccccc1.O=S(=O)(NCc1ccnc2[nH]ccc12)NCC1CCCNC1
• InChI: InChI=1S/C23H25N5O3S.C14H21N5O2S.C9H21O6P3.C9H6O2.C6H15N/c29-22(9-8-18-5-2-1-3-6-18)28-14-4-7-19(17-28)15-26-32(30,31)27-16-20-10-12-24-23-21(20)11-13-25-23;20-22(21,18-9-11-2-1-5-15-8-11)19-10-12-3-6-16-14-13(12)4-7-17-14;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-3,5-6,10-13,19,26-27H,4,7,14-17H2,(H,24,25);3-4,6-7,11,15,18-19H,1-2,5,8-10H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
• InChIKey: NSNOPIXCMDIUCZ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 325.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1340.49
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The IUPAC name of N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 159872910) is N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

What is the SMILES notation for N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The canonical SMILES for N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1.CCN(CC)CC.O=C(C#Cc1ccccc1)N1CCCC(CNS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=C(O)C#Cc1ccccc1.O=S(=O)(NCc1ccnc2[nH]ccc12)NCC1CCCNC1.

What is the InChIKey of N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The InChIKey is NSNOPIXCMDIUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.C14H21N5O2S.C9H21O6P3.C9H6O2.C6H15N/c29-22(9-8-18-5-2-1-3-6-18)28-14-4-7-19(17-28)15-26-32(30,31)27-16-20-10-12-24-23-21(20)11-13-25-23;20-22(21,18-9-11-2-1-5-15-8-11)19-10-12-3-6-16-14-13(12)4-7-17-14;1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3;10-9(11)7-6-8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-3,5-6,10-13,19,26-27H,4,7,14-17H2,(H,24,25);3-4,6-7,11,15,18-19H,1-2,5,8-10H2,(H,16,17);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1340.49 g/mol, XLogP of 9.59, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoyl)methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 159872910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).