N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H24ClFN6O2 — CID 118481983

IUPACN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Cc2ccc(Cn3cc4c(NCc5c(Cl)ccc(OC)c5F)ncnc4n3)cc2)n1
InChIInChI=1S/C27H24ClFN6O2/c1-36-23-11-10-22(28)20(25(23)29)13-30-26-21-15-35(34-27(21)32-16-31-26)14-18-8-6-17(7-9-18)12-19-4-3-5-24(33-19)37-2/h3-11,15-16H,12-14H2,1-2H3,(H,30,31,32,34)
InChIKeyFQNYNHFJYJDFJJ-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.28
Rot. Bonds9

About N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118481983) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118481983
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC NameN-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Cc2ccc(Cn3cc4c(NCc5c(Cl)ccc(OC)c5F)ncnc4n3)cc2)n1
InChIInChI=1S/C27H24ClFN6O2/c1-36-23-11-10-22(28)20(25(23)29)13-30-26-21-15-35(34-27(21)32-16-31-26)14-18-8-6-17(7-9-18)12-19-4-3-5-24(33-19)37-2/h3-11,15-16H,12-14H2,1-2H3,(H,30,31,32,34)
InChIKeyFQNYNHFJYJDFJJ-UHFFFAOYSA-N
XLogP5.28
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118481983) is N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(Cc2ccc(Cn3cc4c(NCc5c(Cl)ccc(OC)c5F)ncnc4n3)cc2)n1.
What is the InChIKey of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FQNYNHFJYJDFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-36-23-11-10-22(28)20(25(23)29)13-30-26-21-15-35(34-27(21)32-16-31-26)14-18-8-6-17(7-9-18)12-19-4-3-5-24(33-19)37-2/h3-11,15-16H,12-14H2,1-2H3,(H,30,31,32,34).
What are the key properties of N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 518.98 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2-[[4-[(6-methoxy-2-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118481983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).