N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H22FN7O — CID 118482573

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(F)ccc1Cn1cc2c(NCc3c(C)cc(N)nc3C)ncnc2n1
InChIInChI=1S/C21H22FN7O/c1-12-6-19(23)27-13(2)16(12)8-24-20-17-10-29(28-21(17)26-11-25-20)9-14-4-5-15(22)7-18(14)30-3/h4-7,10-11H,8-9H2,1-3H3,(H2,23,27)(H,24,25,26,28)
InChIKeyXKNZTFJTLJRSJA-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.23
Rot. Bonds6

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118482573) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118482573
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(F)ccc1Cn1cc2c(NCc3c(C)cc(N)nc3C)ncnc2n1
InChIInChI=1S/C21H22FN7O/c1-12-6-19(23)27-13(2)16(12)8-24-20-17-10-29(28-21(17)26-11-25-20)9-14-4-5-15(22)7-18(14)30-3/h4-7,10-11H,8-9H2,1-3H3,(H2,23,27)(H,24,25,26,28)
InChIKeyXKNZTFJTLJRSJA-UHFFFAOYSA-N
XLogP3.23
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118482573) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(F)ccc1Cn1cc2c(NCc3c(C)cc(N)nc3C)ncnc2n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XKNZTFJTLJRSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12-6-19(23)27-13(2)16(12)8-24-20-17-10-29(28-21(17)26-11-25-20)9-14-4-5-15(22)7-18(14)30-3/h4-7,10-11H,8-9H2,1-3H3,(H2,23,27)(H,24,25,26,28).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 407.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(4-fluoro-2-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118482573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).