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

C26H31F2N5O3 — CID 71736247

IUPAC5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)
InChIKeyJREKRBYIVGEOTH-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.06
Rot. Bonds9

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

5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 71736247) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID71736247
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1
InChIInChI=1S/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31)
InChIKeyJREKRBYIVGEOTH-UHFFFAOYSA-N
XLogP4.06
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 71736247) is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is JREKRBYIVGEOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-32-9-11-33(12-10-32)20-8-6-18(13-21(20)34-2)31-26-29-15-17(16-30-26)5-7-19-24(27)22(35-3)14-23(36-4)25(19)28/h6,8,13-16H,5,7,9-12H2,1-4H3,(H,29,30,31).
What are the key properties of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 499.56 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71736247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).