5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine

C18H24N6O — CID 171654067

IUPAC5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCONc1nc(N)nc2ccn(Cc3ccc(CN)cc3)c12
InChIInChI=1S/C18H24N6O/c1-2-3-10-25-23-17-16-15(21-18(20)22-17)8-9-24(16)12-14-6-4-13(11-19)5-7-14/h4-9H,2-3,10-12,19H2,1H3,(H3,20,21,22,23)
InChIKeyFHCBYDHLVXITLN-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.66
Rot. Bonds8

About 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 171654067) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID171654067
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCONc1nc(N)nc2ccn(Cc3ccc(CN)cc3)c12
InChIInChI=1S/C18H24N6O/c1-2-3-10-25-23-17-16-15(21-18(20)22-17)8-9-24(16)12-14-6-4-13(11-19)5-7-14/h4-9H,2-3,10-12,19H2,1H3,(H3,20,21,22,23)
InChIKeyFHCBYDHLVXITLN-UHFFFAOYSA-N
XLogP2.66
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-amino-4-(butoxyamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]phenyl]methanol
CID 171653891
5-[[4-(aminomethyl)phenyl]methyl]-4-N-(2-ethoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171654202
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
CID 159015249
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
3-[[2-amino-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
CID 123857210
2-[(2-amino-5-benzylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-methylpentan-1-ol
CID 123655739
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
5-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 144954877
[4-[[2-amino-4-(butylamino)-5-oxopyrido[4,3-d]pyrimidin-6-yl]methyl]phenyl]-oxosulfanium
CID 174109488
4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126596175
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
5-benzyl-4-chloropyrrolo[3,2-d]pyrimidin-2-amine;ethane
CID 143328515

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 171654067) is 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCONc1nc(N)nc2ccn(Cc3ccc(CN)cc3)c12.
What is the InChIKey of 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FHCBYDHLVXITLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-3-10-25-23-17-16-15(21-18(20)22-17)8-9-24(16)12-14-6-4-13(11-19)5-7-14/h4-9H,2-3,10-12,19H2,1H3,(H3,20,21,22,23).
What are the key properties of 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine?
5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 340.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)phenyl]methyl]-4-N-butoxypyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 171654067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).