5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine

C23H28F2N6O2 — CID 122605333

IUPAC5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cnn(CCC4CCNCC4)c3)nc2)c1F
InChIInChI=1S/C23H28F2N6O2/c1-15-9-20(32-2)22(25)19(21(15)24)14-33-18-11-27-23(28-12-18)30-17-10-29-31(13-17)8-5-16-3-6-26-7-4-16/h9-13,16,26H,3-8,14H2,1-2H3,(H,27,28,30)
InChIKeyOSJXMQMDRBDLCX-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.98
Rot. Bonds9

About 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 122605333) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID122605333
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cnn(CCC4CCNCC4)c3)nc2)c1F
InChIInChI=1S/C23H28F2N6O2/c1-15-9-20(32-2)22(25)19(21(15)24)14-33-18-11-27-23(28-12-18)30-17-10-29-31(13-17)8-5-16-3-6-26-7-4-16/h9-13,16,26H,3-8,14H2,1-2H3,(H,27,28,30)
InChIKeyOSJXMQMDRBDLCX-UHFFFAOYSA-N
XLogP3.98
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine (CID 122605333) is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine is COc1cc(C)c(F)c(COc2cnc(Nc3cnn(CCC4CCNCC4)c3)nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is OSJXMQMDRBDLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-15-9-20(32-2)22(25)19(21(15)24)14-33-18-11-27-23(28-12-18)30-17-10-29-31(13-17)8-5-16-3-6-26-7-4-16/h9-13,16,26H,3-8,14H2,1-2H3,(H,27,28,30).
What are the key properties of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 458.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 122605333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).