1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C69H86N9O9P3S2 — CID 159882594

About 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 159882594) has the molecular formula C69H86N9O9P3S2 and a molecular weight of 1342.56 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

• Compound Name: 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
• PubChem CID: 159882594
• Molecular Formula: C69H86N9O9P3S2
• Molecular Weight: 1342.56 g/mol
• Exact Mass: 1341.52
• IUPAC Name: 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;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.NCc1ccccc1CNC(=S)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCc1ccccc1CCC(=S)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1
• InChI: InChI=1S/C28H25N3OS.C17H19N5S.C9H21O6P3.C9H6O2.C6H15N/c32-27(15-10-21-6-2-1-3-7-21)31-20-24-9-5-4-8-22(24)11-13-25(33)14-12-23-16-18-29-28-26(23)17-19-30-28;18-9-12-3-1-2-4-13(12)10-21-17(23)22-11-14-5-7-19-16-15(14)6-8-20-16;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/h1-9,16-19H,11-14,20H2,(H,29,30)(H,31,32);1-8H,9-11,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3
• InChIKey: NTSDWYBNCUEYMV-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 255.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.56
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The IUPAC name of 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 159882594) is 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

What is the SMILES notation for 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

The canonical SMILES for 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;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.NCc1ccccc1CNC(=S)NCc1ccnc2[nH]ccc12.O=C(C#Cc1ccccc1)NCc1ccccc1CCC(=S)CCc1ccnc2[nH]ccc12.O=C(O)C#Cc1ccccc1.

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

The InChIKey is NTSDWYBNCUEYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS.C17H19N5S.C9H21O6P3.C9H6O2.C6H15N/c32-27(15-10-21-6-2-1-3-7-21)31-20-24-9-5-4-8-22(24)11-13-25(33)14-12-23-16-18-29-28-26(23)17-19-30-28;18-9-12-3-1-2-4-13(12)10-21-17(23)22-11-14-5-7-19-16-15(14)6-8-20-16;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/h1-9,16-19H,11-14,20H2,(H,29,30)(H,31,32);1-8H,9-11,18H2,(H,19,20)(H2,21,22,23);4-9H2,1-3H3;1-5H,(H,10,11);4-6H2,1-3H3.

What are the key properties of 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?

1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 1342.56 g/mol, XLogP of 14.68, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(aminomethyl)phenyl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiourea;N,N-diethylethanamine;3-phenylprop-2-ynoic acid;3-phenyl-N-[[2-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-sulfanylidenepentyl]phenyl]methyl]prop-2-ynamide;2,4,6-tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 159882594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).