2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C100H124N36O13 — CID 163932891

About 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163932891) has the molecular formula C100H124N36O13 and a molecular weight of 2038.33 g/mol. Its IUPAC name is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 163932891
• Molecular Formula: C100H124N36O13
• Molecular Weight: 2038.33 g/mol
• Exact Mass: 2037.01
• IUPAC Name: 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(N)nc2ccn(CC(=O)NC)c12.CCCCNc1nc(N)nc2ccn(Cc3cccc4c3OCCO4)c12.COCCNc1nc(N)nc2ccn(CC(=O)N(C)C)c12.COCCNc1nc(N)nc2ccn(Cc3cccc4c3OCCO4)c12.COc1ccnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1.COc1ccnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1OC
• InChI: InChI=1S/C19H21N7O3.C19H23N5O2.C18H19N7O2.C18H21N5O3.C13H20N6O2.C13H20N6O/c1-11-8-12(25-29-11)9-22-18-16-13(23-19(20)24-18)5-7-26(16)10-14-17(28-3)15(27-2)4-6-21-14;1-2-3-8-21-18-16-14(22-19(20)23-18)7-9-24(16)12-13-5-4-6-15-17(13)26-11-10-25-15;1-11-7-12(24-27-11)9-21-17-16-15(22-18(19)23-17)4-6-25(16)10-13-8-14(26-2)3-5-20-13;1-24-8-6-20-17-15-13(21-18(19)22-17)5-7-23(15)11-12-3-2-4-14-16(12)26-10-9-25-14;1-18(2)10(20)8-19-6-4-9-11(19)12(15-5-7-21-3)17-13(14)16-9;1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h4-8H,9-10H2,1-3H3,(H3,20,22,23,24);4-7,9H,2-3,8,10-12H2,1H3,(H3,20,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,21,22,23);2-5,7H,6,8-11H2,1H3,(H3,19,20,21,22);4,6H,5,7-8H2,1-3H3,(H3,14,15,16,17);5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: RKFCAWFKZZJIGA-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 622.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.33
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163932891) is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(CC(=O)NC)c12.CCCCNc1nc(N)nc2ccn(Cc3cccc4c3OCCO4)c12.COCCNc1nc(N)nc2ccn(CC(=O)N(C)C)c12.COCCNc1nc(N)nc2ccn(Cc3cccc4c3OCCO4)c12.COc1ccnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1.COc1ccnc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)c1OC.

What is the InChIKey of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is RKFCAWFKZZJIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3.C19H23N5O2.C18H19N7O2.C18H21N5O3.C13H20N6O2.C13H20N6O/c1-11-8-12(25-29-11)9-22-18-16-13(23-19(20)24-18)5-7-26(16)10-14-17(28-3)15(27-2)4-6-21-14;1-2-3-8-21-18-16-14(22-19(20)23-18)7-9-24(16)12-13-5-4-6-15-17(13)26-11-10-25-15;1-11-7-12(24-27-11)9-21-17-16-15(22-18(19)23-17)4-6-25(16)10-13-8-14(26-2)3-5-20-13;1-24-8-6-20-17-15-13(21-18(19)22-17)5-7-23(15)11-12-3-2-4-14-16(12)26-10-9-25-14;1-18(2)10(20)8-19-6-4-9-11(19)12(15-5-7-21-3)17-13(14)16-9;1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h4-8H,9-10H2,1-3H3,(H3,20,22,23,24);4-7,9H,2-3,8,10-12H2,1H3,(H3,20,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,21,22,23);2-5,7H,6,8-11H2,1H3,(H3,19,20,21,22);4,6H,5,7-8H2,1-3H3,(H3,14,15,16,17);5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18).

What are the key properties of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 2038.33 g/mol, XLogP of 10.82, 37 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163932891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).