4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea

C75H83FN18O11 — CID 158947054

About 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea (PubChem CID 158947054) has the molecular formula C75H83FN18O11 and a molecular weight of 1432.61 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea.

Molecular Properties

• Compound Name: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea
• PubChem CID: 158947054
• Molecular Formula: C75H83FN18O11
• Molecular Weight: 1432.61 g/mol
• Exact Mass: 1431.65
• IUPAC Name: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea
• SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)O)cc3)c2c(=O)[nH]1.[2H]CF.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC)c1
• InChI: InChI=1S/C37H39N9O5.C22H27N5O3.C15H14N4O3.CH3F/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33;1-13(2)16-11-17(20(29)12-19(16)28)21(23)27(22(24)30)15-4-5-18-14(10-15)6-8-26(18)9-7-25-3;16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22;1-2/h4-5,7-8,10-13,16-20,38,47-48H,6,9,14-15H2,1-3H3,(H2,40,51)(H4,39,41,42,43,49);4-6,8,10-13,23,25,28-29H,7,9H2,1-3H3,(H2,24,30);1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20);1H3/b38-32+;23-21+;;/i;;;1D
• InChIKey: JKYKWGKBOCIJON-JATFWUHTSA-N
• XLogP: 10.00
• TPSA: 475.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.61
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea?

The IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea (CID 158947054) is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea.

What is the SMILES notation for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea?

The canonical SMILES for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea is Nc1nc2[nH]cc(CCc3ccc(C(=O)O)cc3)c2c(=O)[nH]1.[2H]CF.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCN(C)C(=O)c2ccc(CCc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC)c1.

What is the InChIKey of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea?

The InChIKey is JKYKWGKBOCIJON-JATFWUHTSA-N. The full InChI is InChI=1S/C37H39N9O5.C22H27N5O3.C15H14N4O3.CH3F/c1-20(2)26-17-27(30(48)18-29(26)47)32(38)46(37(40)51)25-10-11-28-23(16-25)12-13-45(28)15-14-44(3)35(50)22-7-4-21(5-8-22)6-9-24-19-41-33-31(24)34(49)43-36(39)42-33;1-13(2)16-11-17(20(29)12-19(16)28)21(23)27(22(24)30)15-4-5-18-14(10-15)6-8-26(18)9-7-25-3;16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22;1-2/h4-5,7-8,10-13,16-20,38,47-48H,6,9,14-15H2,1-3H3,(H2,40,51)(H4,39,41,42,43,49);4-6,8,10-13,23,25,28-29H,7,9H2,1-3H3,(H2,24,30);1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20);1H3/b38-32+;23-21+;;/i;;;1D.

What are the key properties of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea?

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea has a molecular weight of 1432.61 g/mol, XLogP of 10.00, 20 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid;4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-N-methylbenzamide;deuterio(fluoro)methane;1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(methylamino)ethyl]indol-5-yl]urea is sourced from PubChem (CID 158947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).