7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C20H25BrClN5O — CID 171548694

IUPAC7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2c(Br)cn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C20H25BrClN5O/c1-3-4-5-8-24-19-18-17(25-20(23)26-19)15(21)12-27(18)11-14-7-6-13(10-22)9-16(14)28-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H3,23,24,25,26)
InChIKeyBIQPJRPEKQRGKM-UHFFFAOYSA-N
MW466.81 g/mol
LogP5.17
Rot. Bonds9

About 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 171548694) has the molecular formula C20H25BrClN5O and a molecular weight of 466.81 g/mol. Its IUPAC name is 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID171548694
Molecular FormulaC20H25BrClN5O
Molecular Weight466.81 g/mol
Exact Mass465.09
IUPAC Name7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCCNc1nc(N)nc2c(Br)cn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C20H25BrClN5O/c1-3-4-5-8-24-19-18-17(25-20(23)26-19)15(21)12-27(18)11-14-7-6-13(10-22)9-16(14)28-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H3,23,24,25,26)
InChIKeyBIQPJRPEKQRGKM-UHFFFAOYSA-N
XLogP5.17
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.81
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548680
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
[(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 171548704
2-[2-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]acetic acid
CID 171654029
5-[[2-methoxy-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400424
5-[[2-methoxy-4-[[3-methyl-3-[1-(methylamino)cyclopropyl]azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400468
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
5-[[2-methoxy-4-[(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155453231

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 171548694) is 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2c(Br)cn(Cc3ccc(CCl)cc3OC)c12.
What is the InChIKey of 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BIQPJRPEKQRGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClN5O/c1-3-4-5-8-24-19-18-17(25-20(23)26-19)15(21)12-27(18)11-14-7-6-13(10-22)9-16(14)28-2/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 466.81 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 171548694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).