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

C30H38F2N6O4 — CID 90166304

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C30H38F2N6O4/c1-4-41-25-15-20(5-6-24(25)38-11-7-21(8-12-38)37-13-9-33-10-14-37)36-30-34-17-22(18-35-30)42-19-23-28(31)26(39-2)16-27(40-3)29(23)32/h5-6,15-18,21,33H,4,7-14,19H2,1-3H3,(H,34,35,36)
InChIKeySISUWYGIAJNPSR-UHFFFAOYSA-N
MW584.67 g/mol
LogP4.37
Rot. Bonds11

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 90166304) has the molecular formula C30H38F2N6O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID90166304
Molecular FormulaC30H38F2N6O4
Molecular Weight584.67 g/mol
Exact Mass584.29
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C30H38F2N6O4/c1-4-41-25-15-20(5-6-24(25)38-11-7-21(8-12-38)37-13-9-33-10-14-37)36-30-34-17-22(18-35-30)42-19-23-28(31)26(39-2)16-27(40-3)29(23)32/h5-6,15-18,21,33H,4,7-14,19H2,1-3H3,(H,34,35,36)
InChIKeySISUWYGIAJNPSR-UHFFFAOYSA-N
XLogP4.37
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (CID 90166304) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is CCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCNCC2)CC1.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is SISUWYGIAJNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O4/c1-4-41-25-15-20(5-6-24(25)38-11-7-21(8-12-38)37-13-9-33-10-14-37)36-30-34-17-22(18-35-30)42-19-23-28(31)26(39-2)16-27(40-3)29(23)32/h5-6,15-18,21,33H,4,7-14,19H2,1-3H3,(H,34,35,36).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 584.67 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90166304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).