5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C103H126N34OS — CID 163463936

IUPAC5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2c(C)cn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(CC=C(C)C)c12.CCCCNc1nc(N)nc2ccn(CCOc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccc4ccccc4n3)c12.CCCCNc1nc(N)nc2ccn(Cc3ncccn3)c12.Nc1nc(NCc2nccs2)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C20H22N6.C18H23N5O.C18H23N5.C17H16N6S.C15H19N7.C15H23N5/c1-2-3-11-22-19-18-17(24-20(21)25-19)10-12-26(18)13-15-9-8-14-6-4-5-7-16(14)23-15;1-2-3-10-20-17-16-15(21-18(19)22-17)9-11-23(16)12-13-24-14-7-5-4-6-8-14;1-3-4-10-20-17-16-15(21-18(19)22-17)13(2)11-23(16)12-14-8-6-5-7-9-14;18-17-21-13-6-8-23(11-12-4-2-1-3-5-12)15(13)16(22-17)20-10-14-19-7-9-24-14;1-2-3-6-19-14-13-11(20-15(16)21-14)5-9-22(13)10-12-17-7-4-8-18-12;1-4-5-8-17-14-13-12(18-15(16)19-14)7-10-20(13)9-6-11(2)3/h4-10,12H,2-3,11,13H2,1H3,(H3,21,22,24,25);4-9,11H,2-3,10,12-13H2,1H3,(H3,19,20,21,22);5-9,11H,3-4,10,12H2,1-2H3,(H3,19,20,21,22);1-9H,10-11H2,(H3,18,20,21,22);4-5,7-9H,2-3,6,10H2,1H3,(H3,16,19,20,21);6-7,10H,4-5,8-9H2,1-3H3,(H3,16,17,18,19)
InChIKeyBQXTUTAFBSIRKW-UHFFFAOYSA-N
MW1888.44 g/mol
LogP19.09
Rot. Bonds37

About 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163463936) has the molecular formula C103H126N34OS and a molecular weight of 1888.44 g/mol. Its IUPAC name is 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID163463936
Molecular FormulaC103H126N34OS
Molecular Weight1888.44 g/mol
Exact Mass1887.06
IUPAC Name5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2c(C)cn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(CC=C(C)C)c12.CCCCNc1nc(N)nc2ccn(CCOc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccc4ccccc4n3)c12.CCCCNc1nc(N)nc2ccn(Cc3ncccn3)c12.Nc1nc(NCc2nccs2)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C20H22N6.C18H23N5O.C18H23N5.C17H16N6S.C15H19N7.C15H23N5/c1-2-3-11-22-19-18-17(24-20(21)25-19)10-12-26(18)13-15-9-8-14-6-4-5-7-16(14)23-15;1-2-3-10-20-17-16-15(21-18(19)22-17)9-11-23(16)12-13-24-14-7-5-4-6-8-14;1-3-4-10-20-17-16-15(21-18(19)22-17)13(2)11-23(16)12-14-8-6-5-7-9-14;18-17-21-13-6-8-23(11-12-4-2-1-3-5-12)15(13)16(22-17)20-10-14-19-7-9-24-14;1-2-3-6-19-14-13-11(20-15(16)21-14)5-9-22(13)10-12-17-7-4-8-18-12;1-4-5-8-17-14-13-12(18-15(16)19-14)7-10-20(13)9-6-11(2)3/h4-10,12H,2-3,11,13H2,1H3,(H3,21,22,24,25);4-9,11H,2-3,10,12-13H2,1H3,(H3,19,20,21,22);5-9,11H,3-4,10,12H2,1-2H3,(H3,19,20,21,22);1-9H,10-11H2,(H3,18,20,21,22);4-5,7-9H,2-3,6,10H2,1H3,(H3,16,19,20,21);6-7,10H,4-5,8-9H2,1-3H3,(H3,16,17,18,19)
InChIKeyBQXTUTAFBSIRKW-UHFFFAOYSA-N
XLogP19.09
TPSA473.35 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds37
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.44
LogP ≤ 519.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163463936) is 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2c(C)cn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(CC=C(C)C)c12.CCCCNc1nc(N)nc2ccn(CCOc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccc4ccccc4n3)c12.CCCCNc1nc(N)nc2ccn(Cc3ncccn3)c12.Nc1nc(NCc2nccs2)c2c(ccn2Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BQXTUTAFBSIRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6.C18H23N5O.C18H23N5.C17H16N6S.C15H19N7.C15H23N5/c1-2-3-11-22-19-18-17(24-20(21)25-19)10-12-26(18)13-15-9-8-14-6-4-5-7-16(14)23-15;1-2-3-10-20-17-16-15(21-18(19)22-17)9-11-23(16)12-13-24-14-7-5-4-6-8-14;1-3-4-10-20-17-16-15(21-18(19)22-17)13(2)11-23(16)12-14-8-6-5-7-9-14;18-17-21-13-6-8-23(11-12-4-2-1-3-5-12)15(13)16(22-17)20-10-14-19-7-9-24-14;1-2-3-6-19-14-13-11(20-15(16)21-14)5-9-22(13)10-12-17-7-4-8-18-12;1-4-5-8-17-14-13-12(18-15(16)19-14)7-10-20(13)9-6-11(2)3/h4-10,12H,2-3,11,13H2,1H3,(H3,21,22,24,25);4-9,11H,2-3,10,12-13H2,1H3,(H3,19,20,21,22);5-9,11H,3-4,10,12H2,1-2H3,(H3,19,20,21,22);1-9H,10-11H2,(H3,18,20,21,22);4-5,7-9H,2-3,6,10H2,1H3,(H3,16,19,20,21);6-7,10H,4-5,8-9H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1888.44 g/mol, XLogP of 19.09, 37 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-N-butyl-7-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(quinolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163463936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).