5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine (PubChem CID 90166187) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name	5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine
PubChem CID	90166187
Molecular Formula	C27H30F2N4O5
Molecular Weight	528.56 g/mol
Exact Mass	528.22
IUPAC Name	5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine
SMILES	COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC2(CC1)COC2
InChI	InChI=1S/C27H30F2N4O5/c1-34-21-10-17(4-5-20(21)33-8-6-27(7-9-33)15-37-16-27)32-26-30-12-18(13-31-26)38-14-19-24(28)22(35-2)11-23(36-3)25(19)29/h4-5,10-13H,6-9,14-16H2,1-3H3,(H,30,31,32)
InChIKey	DNPCECJWIOFPIO-UHFFFAOYSA-N
XLogP	4.72
TPSA	87.20 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine (CID 90166187) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC2(CC1)COC2.

What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine?

The InChIKey is DNPCECJWIOFPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-34-21-10-17(4-5-20(21)33-8-6-27(7-9-33)15-37-16-27)32-26-30-12-18(13-31-26)38-14-19-24(28)22(35-2)11-23(36-3)25(19)29/h4-5,10-13H,6-9,14-16H2,1-3H3,(H,30,31,32).

What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine?

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine has a molecular weight of 528.56 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90166187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).