4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C23H28F2N6O — CID 142748500

IUPAC4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(C(F)(F)CNc2ncc(-c3cnn(C)c3)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C23H28F2N6O/c1-31-14-16(12-28-31)20-13-26-22(30-21(20)29-18-6-4-3-5-7-18)27-15-23(24,25)17-8-10-19(32-2)11-9-17/h8-14,18H,3-7,15H2,1-2H3,(H2,26,27,29,30)
InChIKeyFJBAHMZINBXDLN-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.83
Rot. Bonds8

About 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 142748500) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID142748500
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(C(F)(F)CNc2ncc(-c3cnn(C)c3)c(NC3CCCCC3)n2)cc1
InChIInChI=1S/C23H28F2N6O/c1-31-14-16(12-28-31)20-13-26-22(30-21(20)29-18-6-4-3-5-7-18)27-15-23(24,25)17-8-10-19(32-2)11-9-17/h8-14,18H,3-7,15H2,1-2H3,(H2,26,27,29,30)
InChIKeyFJBAHMZINBXDLN-UHFFFAOYSA-N
XLogP4.83
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 142748500) is 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is COc1ccc(C(F)(F)CNc2ncc(-c3cnn(C)c3)c(NC3CCCCC3)n2)cc1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is FJBAHMZINBXDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O/c1-31-14-16(12-28-31)20-13-26-22(30-21(20)29-18-6-4-3-5-7-18)27-15-23(24,25)17-8-10-19(32-2)11-9-17/h8-14,18H,3-7,15H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 442.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[2,2-difluoro-2-(4-methoxyphenyl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142748500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).