5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C25H29F2N5O4 — CID 71736424

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H29F2N5O4/c1-31-7-9-32(10-8-31)19-6-5-16(11-20(19)33-2)30-25-28-13-17(14-29-25)36-15-18-23(26)21(34-3)12-22(35-4)24(18)27/h5-6,11-14H,7-10,15H2,1-4H3,(H,28,29,30)
InChIKeyZNKAWHBEDZZJIA-UHFFFAOYSA-N
MW501.53 g/mol
LogP3.86
Rot. Bonds9

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 71736424) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID71736424
Molecular FormulaC25H29F2N5O4
Molecular Weight501.53 g/mol
Exact Mass501.22
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H29F2N5O4/c1-31-7-9-32(10-8-31)19-6-5-16(11-20(19)33-2)30-25-28-13-17(14-29-25)36-15-18-23(26)21(34-3)12-22(35-4)24(18)27/h5-6,11-14H,7-10,15H2,1-4H3,(H,28,29,30)
InChIKeyZNKAWHBEDZZJIA-UHFFFAOYSA-N
XLogP3.86
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 71736424) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ZNKAWHBEDZZJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-31-7-9-32(10-8-31)19-6-5-16(11-20(19)33-2)30-25-28-13-17(14-29-25)36-15-18-23(26)21(34-3)12-22(35-4)24(18)27/h5-6,11-14H,7-10,15H2,1-4H3,(H,28,29,30).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 501.53 g/mol, XLogP of 3.86, 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-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).