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

C18H23ClN6O — CID 156812871

IUPAC7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C18H23ClN6O/c1-3-4-7-21-17-16-14(23-18(20)24-17)10-22-25(16)11-13-6-5-12(9-19)8-15(13)26-2/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H3,20,21,23,24)
InChIKeyDKZMJSKYRAXBKZ-UHFFFAOYSA-N
MW374.88 g/mol
LogP3.42
Rot. Bonds8

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

7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156812871) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156812871
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(CCl)cc3OC)c12
InChIInChI=1S/C18H23ClN6O/c1-3-4-7-21-17-16-14(23-18(20)24-17)10-22-25(16)11-13-6-5-12(9-19)8-15(13)26-2/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H3,20,21,23,24)
InChIKeyDKZMJSKYRAXBKZ-UHFFFAOYSA-N
XLogP3.42
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 53.42
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-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
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
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
7-bromo-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171548694
1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-N-(2-ethoxyethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328648
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethyl)benzoic acid
CID 156813015
N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 163677023
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775

Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156812871) is 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cnn(Cc3ccc(CCl)cc3OC)c12.
What is the InChIKey of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is DKZMJSKYRAXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-3-4-7-21-17-16-14(23-18(20)24-17)10-22-25(16)11-13-6-5-12(9-19)8-15(13)26-2/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H3,20,21,23,24).
What are the key properties of 7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 374.88 g/mol, XLogP of 3.42, 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]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156812871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).