7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine

C18H22ClFN6O — CID 165370771

IUPAC7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2c(F)nn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C18H22ClFN6O/c1-3-4-7-22-17-15-14(23-18(21)24-17)16(20)25-26(15)10-12-6-5-11(9-19)8-13(12)27-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H3,21,22,23,24)
InChIKeyMWXLNQUUUHETAD-UHFFFAOYSA-N
MW392.87 g/mol
LogP3.56
Rot. Bonds8

About 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 165370771) has the molecular formula C18H22ClFN6O and a molecular weight of 392.87 g/mol. Its IUPAC name is 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID165370771
Molecular FormulaC18H22ClFN6O
Molecular Weight392.87 g/mol
Exact Mass392.15
IUPAC Name7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2c(F)nn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C18H22ClFN6O/c1-3-4-7-22-17-15-14(23-18(21)24-17)16(20)25-26(15)10-12-6-5-11(9-19)8-13(12)27-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H3,21,22,23,24)
InChIKeyMWXLNQUUUHETAD-UHFFFAOYSA-N
XLogP3.56
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548694
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
7-N-butyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 170155848
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 165390938
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949

Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 165370771) is 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2c(F)nn(Cc3ccc(CCl)cc3OC)c12.
What is the InChIKey of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is MWXLNQUUUHETAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN6O/c1-3-4-7-22-17-15-14(23-18(21)24-17)16(20)25-26(15)10-12-6-5-11(9-19)8-13(12)27-2/h5-6,8H,3-4,7,9-10H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 392.87 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 165370771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).