N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine

C18H22ClN5O2 — CID 163677023

IUPACN-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1nc(Cl)nc2cnn(Cc3c(OC)cccc3OC)c12
InChIInChI=1S/C18H22ClN5O2/c1-4-5-9-20-17-16-13(22-18(19)23-17)10-21-24(16)11-12-14(25-2)7-6-8-15(12)26-3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,22,23)
InChIKeyJHNZFWMHZALFBQ-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.76
Rot. Bonds8

About N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine

N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 163677023) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID163677023
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC NameN-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1nc(Cl)nc2cnn(Cc3c(OC)cccc3OC)c12
InChIInChI=1S/C18H22ClN5O2/c1-4-5-9-20-17-16-13(22-18(19)23-17)10-21-24(16)11-12-14(25-2)7-6-8-15(12)26-3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,22,23)
InChIKeyJHNZFWMHZALFBQ-UHFFFAOYSA-N
XLogP3.76
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296
N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22692586
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
methyl N-[7-(butylamino)-1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370610
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
CID 165370799
[7-(butylamino)-1-[(4-methoxy-6-piperidin-4-yl-3-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681467
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
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 163677023) is N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCCCNc1nc(Cl)nc2cnn(Cc3c(OC)cccc3OC)c12.
What is the InChIKey of N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JHNZFWMHZALFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-4-5-9-20-17-16-13(22-18(19)23-17)10-21-24(16)11-12-14(25-2)7-6-8-15(12)26-3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,22,23).
What are the key properties of N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine?
N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 375.86 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-1-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 163677023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).