1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine

C26H29ClN6O — CID 123355190

IUPAC1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine
SMILESC=C(c1cc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(C)ncnc43)c2OC)ccn1)N(C)C
InChIInChI=1S/C26H29ClN6O/c1-14-21(27)12-20(17(4)33-26-24(16(3)31-33)15(2)29-13-30-26)25(34-8)23(14)19-9-10-28-22(11-19)18(5)32(6)7/h9-13,17H,5H2,1-4,6-8H3
InChIKeyAKHYPWGVEIJKKC-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.62
Rot. Bonds6

About 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine

1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine (PubChem CID 123355190) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine
PubChem CID123355190
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine
SMILESC=C(c1cc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(C)ncnc43)c2OC)ccn1)N(C)C
InChIInChI=1S/C26H29ClN6O/c1-14-21(27)12-20(17(4)33-26-24(16(3)31-33)15(2)29-13-30-26)25(34-8)23(14)19-9-10-28-22(11-19)18(5)32(6)7/h9-13,17H,5H2,1-4,6-8H3
InChIKeyAKHYPWGVEIJKKC-UHFFFAOYSA-N
XLogP5.62
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine with MolForge

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Related Compounds

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-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N,N-dimethylbenzamide
CID 71510627
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
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
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
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 162316549
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
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
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
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
2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate
CID 89420788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine?
The IUPAC name of 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine (CID 123355190) is 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine.
What is the SMILES notation for 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine?
The canonical SMILES for 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine is C=C(c1cc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(C)ncnc43)c2OC)ccn1)N(C)C.
What is the InChIKey of 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine?
The InChIKey is AKHYPWGVEIJKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c1-14-21(27)12-20(17(4)33-26-24(16(3)31-33)15(2)29-13-30-26)25(34-8)23(14)19-9-10-28-22(11-19)18(5)32(6)7/h9-13,17H,5H2,1-4,6-8H3.
What are the key properties of 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine?
1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine has a molecular weight of 477.01 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-3-[1-(3,4-dimethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-methoxy-6-methylphenyl]-2-pyridinyl]-N,N-dimethylethenamine is sourced from PubChem (CID 123355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).