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

C25H26ClFN6O2 — CID 71510627

IUPAC4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)c(F)c1
InChIInChI=1S/C25H26ClFN6O2/c1-12-18(26)10-17(14(3)33-24-21(13(2)31-33)23(28)29-11-30-24)22(35-6)20(12)15-7-8-16(19(27)9-15)25(34)32(4)5/h7-11,14H,1-6H3,(H2,28,29,30)
InChIKeyDCYPFCXQPSHQAV-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.80
Rot. Bonds5

About 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

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 (PubChem CID 71510627) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID71510627
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)c(F)c1
InChIInChI=1S/C25H26ClFN6O2/c1-12-18(26)10-17(14(3)33-24-21(13(2)31-33)23(28)29-11-30-24)22(35-6)20(12)15-7-8-16(19(27)9-15)25(34)32(4)5/h7-11,14H,1-6H3,(H2,28,29,30)
InChIKeyDCYPFCXQPSHQAV-UHFFFAOYSA-N
XLogP4.80
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)c(F)c1.
What is the InChIKey of 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?
The InChIKey is DCYPFCXQPSHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-12-18(26)10-17(14(3)33-24-21(13(2)31-33)23(28)29-11-30-24)22(35-6)20(12)15-7-8-16(19(27)9-15)25(34)32(4)5/h7-11,14H,1-6H3,(H2,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 496.97 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71510627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).