2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

C20H21ClF2N4 — CID 122620018

IUPAC2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCC2CC(F)(F)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C20H21ClF2N4/c1-12-7-18(24-11-14-9-20(22,23)10-14)27-19(25-12)8-17(26-27)13(2)15-3-5-16(21)6-4-15/h3-8,13-14,24H,9-11H2,1-2H3
InChIKeyIBTDJRBJUFIJTO-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.30
Rot. Bonds5

About 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 122620018) has the molecular formula C20H21ClF2N4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID122620018
Molecular FormulaC20H21ClF2N4
Molecular Weight390.87 g/mol
Exact Mass390.14
IUPAC Name2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(NCC2CC(F)(F)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C20H21ClF2N4/c1-12-7-18(24-11-14-9-20(22,23)10-14)27-19(25-12)8-17(26-27)13(2)15-3-5-16(21)6-4-15/h3-8,13-14,24H,9-11H2,1-2H3
InChIKeyIBTDJRBJUFIJTO-UHFFFAOYSA-N
XLogP5.30
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 122620018) is 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(NCC2CC(F)(F)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IBTDJRBJUFIJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4/c1-12-7-18(24-11-14-9-20(22,23)10-14)27-19(25-12)8-17(26-27)13(2)15-3-5-16(21)6-4-15/h3-8,13-14,24H,9-11H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?
2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 390.87 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethyl]-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 122620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).