N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine

C20H16F3N5 — CID 89206635

IUPACN-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine
SMILESC=C1c2c(cnn2C)N=C(c2ccc(F)cc2)N1NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F3N5/c1-12-19-18(11-24-27(19)2)26-20(14-4-6-15(21)7-5-14)28(12)25-10-13-3-8-16(22)17(23)9-13/h3-9,11,25H,1,10H2,2H3
InChIKeyPJRREUSWBHSUOU-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.91
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine

N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine (PubChem CID 89206635) has the molecular formula C20H16F3N5 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine
PubChem CID89206635
Molecular FormulaC20H16F3N5
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine
SMILESC=C1c2c(cnn2C)N=C(c2ccc(F)cc2)N1NCc1ccc(F)c(F)c1
InChIInChI=1S/C20H16F3N5/c1-12-19-18(11-24-27(19)2)26-20(14-4-6-15(21)7-5-14)28(12)25-10-13-3-8-16(22)17(23)9-13/h3-9,11,25H,1,10H2,2H3
InChIKeyPJRREUSWBHSUOU-UHFFFAOYSA-N
XLogP3.91
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine (CID 89206635) is N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine is C=C1c2c(cnn2C)N=C(c2ccc(F)cc2)N1NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine?
The InChIKey is PJRREUSWBHSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5/c1-12-19-18(11-24-27(19)2)26-20(14-4-6-15(21)7-5-14)28(12)25-10-13-3-8-16(22)17(23)9-13/h3-9,11,25H,1,10H2,2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine?
N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine has a molecular weight of 383.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-1-methyl-7-methylidenepyrazolo[4,5-d]pyrimidin-6-amine is sourced from PubChem (CID 89206635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).