5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine

C27H33F2N5O6 — CID 90166107

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3cc(COC4CCCCO4)nn3C3CCCCO3)nc2)c1F
InChIInChI=1S/C27H33F2N5O6/c1-35-20-12-21(36-2)26(29)19(25(20)28)16-39-18-13-30-27(31-14-18)32-22-11-17(15-40-24-8-4-6-10-38-24)33-34(22)23-7-3-5-9-37-23/h11-14,23-24H,3-10,15-16H2,1-2H3,(H,30,31,32)
InChIKeySDCSHSRDDKZECF-UHFFFAOYSA-N
MW561.59 g/mol
LogP5.03
Rot. Bonds11

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine (PubChem CID 90166107) has the molecular formula C27H33F2N5O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine
PubChem CID90166107
Molecular FormulaC27H33F2N5O6
Molecular Weight561.59 g/mol
Exact Mass561.24
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3cc(COC4CCCCO4)nn3C3CCCCO3)nc2)c1F
InChIInChI=1S/C27H33F2N5O6/c1-35-20-12-21(36-2)26(29)19(25(20)28)16-39-18-13-30-27(31-14-18)32-22-11-17(15-40-24-8-4-6-10-38-24)33-34(22)23-7-3-5-9-37-23/h11-14,23-24H,3-10,15-16H2,1-2H3,(H,30,31,32)
InChIKeySDCSHSRDDKZECF-UHFFFAOYSA-N
XLogP5.03
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine (CID 90166107) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3cc(COC4CCCCO4)nn3C3CCCCO3)nc2)c1F.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
The InChIKey is SDCSHSRDDKZECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O6/c1-35-20-12-21(36-2)26(29)19(25(20)28)16-39-18-13-30-27(31-14-18)32-22-11-17(15-40-24-8-4-6-10-38-24)33-34(22)23-7-3-5-9-37-23/h11-14,23-24H,3-10,15-16H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine has a molecular weight of 561.59 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 90166107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).