6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H21F2N7 — CID 155414644

IUPAC6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccc(F)cc3F)nc(NCC(N)c3ccccc3)nc21
InChIInChI=1S/C21H21F2N7/c1-30-20-16(11-27-30)19(25-10-14-7-8-15(22)9-17(14)23)28-21(29-20)26-12-18(24)13-5-3-2-4-6-13/h2-9,11,18H,10,12,24H2,1H3,(H2,25,26,28,29)
InChIKeyXFZGLBYEYFXORS-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.37
Rot. Bonds7

About 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414644) has the molecular formula C21H21F2N7 and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414644
Molecular FormulaC21H21F2N7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Name6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(NCc3ccc(F)cc3F)nc(NCC(N)c3ccccc3)nc21
InChIInChI=1S/C21H21F2N7/c1-30-20-16(11-27-30)19(25-10-14-7-8-15(22)9-17(14)23)28-21(29-20)26-12-18(24)13-5-3-2-4-6-13/h2-9,11,18H,10,12,24H2,1H3,(H2,25,26,28,29)
InChIKeyXFZGLBYEYFXORS-UHFFFAOYSA-N
XLogP3.37
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414644) is 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(NCc3ccc(F)cc3F)nc(NCC(N)c3ccccc3)nc21.
What is the InChIKey of 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XFZGLBYEYFXORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7/c1-30-20-16(11-27-30)19(25-10-14-7-8-15(22)9-17(14)23)28-21(29-20)26-12-18(24)13-5-3-2-4-6-13/h2-9,11,18H,10,12,24H2,1H3,(H2,25,26,28,29).
What are the key properties of 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 409.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).