1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one

C21H26ClN5O2 — CID 160878440

IUPAC1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one
SMILESCCC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC
InChIInChI=1S/C21H26ClN5O2/c1-6-14(28)7-8-15-11(2)17(22)9-16(19(15)29-5)13(4)27-21-18(12(3)26-27)20(23)24-10-25-21/h9-10,13H,6-8H2,1-5H3,(H2,23,24,25)
InChIKeySMSAZBWNDXXBMG-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.21
Rot. Bonds7

About 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one

1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one (PubChem CID 160878440) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one.

Molecular Properties

Compound Name1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one
PubChem CID160878440
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one
SMILESCCC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC
InChIInChI=1S/C21H26ClN5O2/c1-6-14(28)7-8-15-11(2)17(22)9-16(19(15)29-5)13(4)27-21-18(12(3)26-27)20(23)24-10-25-21/h9-10,13H,6-8H2,1-5H3,(H2,23,24,25)
InChIKeySMSAZBWNDXXBMG-UHFFFAOYSA-N
XLogP4.21
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide
CID 89420774
2-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpropanamide
CID 172690470
(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573
1-[1-[5-chloro-2-methoxy-4-methyl-3-[(3E)-penta-1,3-dien-3-yl]phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 130253647
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-[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
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
1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
CID 86677747

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one?
The IUPAC name of 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one (CID 160878440) is 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one.
What is the SMILES notation for 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one?
The canonical SMILES for 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one is CCC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC.
What is the InChIKey of 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one?
The InChIKey is SMSAZBWNDXXBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-6-14(28)7-8-15-11(2)17(22)9-16(19(15)29-5)13(4)27-21-18(12(3)26-27)20(23)24-10-25-21/h9-10,13H,6-8H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one?
1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one has a molecular weight of 415.93 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pentan-3-one is sourced from PubChem (CID 160878440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).