2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C121H163N25O8 — CID 159669948

About 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159669948) has the molecular formula C121H163N25O8 and a molecular weight of 2095.80 g/mol. Its IUPAC name is 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 159669948
• Molecular Formula: C121H163N25O8
• Molecular Weight: 2095.80 g/mol
• Exact Mass: 2094.31
• IUPAC Name: 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCCC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCC4C)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCCC4)cc3OC)c12.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.CCOC(=O)C1=Cc2ccc(C(=O)N3CCCC3)cc2N=C(N)C1
• InChI: InChI=1S/C28H34N4O2.3C25H36N6O.C18H21N3O3/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32;1-4-5-6-12-27-24-23-21(28-25(26)29-24)11-14-31(23)17-20-10-9-19(15-22(20)32-3)16-30-13-7-8-18(30)2;1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-16-19(9-10-22(20)32-2)17-30-13-7-5-8-14-30;1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-10-9-19(16-22(20)32-2)17-30-13-7-5-8-14-30;1-2-24-18(23)14-9-12-5-6-13(10-15(12)20-16(19)11-14)17(22)21-7-3-4-8-21/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30);9-11,14-15,18H,4-8,12-13,16-17H2,1-3H3,(H3,26,27,28,29);2*9-11,15-16H,3-8,12-14,17-18H2,1-2H3,(H3,26,27,28,29);5-6,9-10H,2-4,7-8,11H2,1H3,(H2,19,20)
• InChIKey: MTWIRFCBQBBIAN-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 407.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2095.80
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 159669948) is 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCCCC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCC4C)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCCCC4)cc3OC)c12.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1.CCOC(=O)C1=Cc2ccc(C(=O)N3CCCC3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is MTWIRFCBQBBIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.3C25H36N6O.C18H21N3O3/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32;1-4-5-6-12-27-24-23-21(28-25(26)29-24)11-14-31(23)17-20-10-9-19(15-22(20)32-3)16-30-13-7-8-18(30)2;1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-16-19(9-10-22(20)32-2)17-30-13-7-5-8-14-30;1-3-4-6-12-27-24-23-21(28-25(26)29-24)11-15-31(23)18-20-10-9-19(16-22(20)32-2)17-30-13-7-5-8-14-30;1-2-24-18(23)14-9-12-5-6-13(10-15(12)20-16(19)11-14)17(22)21-7-3-4-8-21/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30);9-11,14-15,18H,4-8,12-13,16-17H2,1-3H3,(H3,26,27,28,29);2*9-11,15-16H,3-8,12-14,17-18H2,1-2H3,(H3,26,27,28,29);5-6,9-10H,2-4,7-8,11H2,1H3,(H2,19,20).

What are the key properties of 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 2095.80 g/mol, XLogP of 21.25, 40 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide;ethyl 2-amino-8-(pyrrolidine-1-carbonyl)-3H-1-benzazepine-4-carboxylate;5-[[2-methoxy-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159669948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).