1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C20H22ClN7O — CID 172687091

IUPAC1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cn[nH]c1
InChIInChI=1S/C20H22ClN7O/c1-5-29-18-14(6-15(21)10(2)16(18)13-7-25-26-8-13)12(4)28-20-17(11(3)27-28)19(22)23-9-24-20/h6-9,12H,5H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyBEJZGQKFQXVYDY-UHFFFAOYSA-N
MW411.90 g/mol
LogP4.08
Rot. Bonds5

About 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 172687091) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID172687091
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cn[nH]c1
InChIInChI=1S/C20H22ClN7O/c1-5-29-18-14(6-15(21)10(2)16(18)13-7-25-26-8-13)12(4)28-20-17(11(3)27-28)19(22)23-9-24-20/h6-9,12H,5H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyBEJZGQKFQXVYDY-UHFFFAOYSA-N
XLogP4.08
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 89420707
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 162317277
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-carbonitrile
CID 86677753
1-[1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89420685
2-[4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 89420945
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 89420920
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 71510502
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridin-1-ium-2-carboxylic acid
CID 163609896
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile
CID 89420856
5-[3-[1-[4-amino-3-(4,5-dihydro-3H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 123722727
5-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 89420914

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 172687091) is 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1cn[nH]c1.
What is the InChIKey of 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BEJZGQKFQXVYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-5-29-18-14(6-15(21)10(2)16(18)13-7-25-26-8-13)12(4)28-20-17(11(3)27-28)19(22)23-9-24-20/h6-9,12H,5H2,1-4H3,(H,25,26)(H2,22,23,24).
What are the key properties of 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 411.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 172687091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).