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

C67H86N9O13P3S2 — CID 158162143

About N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 158162143) has the molecular formula C67H86N9O13P3S2 and a molecular weight of 1382.53 g/mol. Its IUPAC name is N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 158162143
• Molecular Formula: C67H86N9O13P3S2
• Molecular Weight: 1382.53 g/mol
• Exact Mass: 1381.50
• IUPAC Name: N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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.NCc1ccccc1CNS(=O)(=O)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCc1ccccc1CCS(=O)(=O)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1
• InChI: InChI=1S/C27H25N3O3S.C16H19N5O2S.C9H21O6P3.C9H6O2.C6H15N/c31-26(11-10-21-6-2-1-3-7-21)30-20-24-9-5-4-8-22(24)14-18-34(32,33)19-15-23-12-16-28-27-25(23)13-17-29-27;17-9-12-3-1-2-4-13(12)10-20-24(22,23)21-11-14-5-7-18-16-15(14)6-8-19-16;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/h1-9,12-13,16-17H,14-15,18-20H2,(H,28,29)(H,30,31);1-8,20-21H,9-11,17H2,(H,18,19);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
• InChIKey: FWKBYWVHFBOCFS-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 324.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.53
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	7
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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 158162143) is N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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.NCc1ccccc1CNS(=O)(=O)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCc1ccccc1CCS(=O)(=O)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.

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

The InChIKey is FWKBYWVHFBOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S.C16H19N5O2S.C9H21O6P3.C9H6O2.C6H15N/c31-26(11-10-21-6-2-1-3-7-21)30-20-24-9-5-4-8-22(24)14-18-34(32,33)19-15-23-12-16-28-27-25(23)13-17-29-27;17-9-12-3-1-2-4-13(12)10-20-24(22,23)21-11-14-5-7-18-16-15(14)6-8-19-16;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/h1-9,12-13,16-17H,14-15,18-20H2,(H,28,29)(H,30,31);1-8,20-21H,9-11,17H2,(H,18,19);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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1382.53 g/mol, XLogP of 11.91, 24 rotatable bonds, 7 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-N-[[2-[2-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethylsulfonyl]ethyl]phenyl]methyl]prop-2-ynamide;[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]phenyl]methanamine;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 158162143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).