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

C23H27F2N7O5 — CID 122604648

IUPAC5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine
SMILESCCN1CCC(n2cc([N+](=O)[O-])c(Nc3ncc(OCc4c(F)c(OC)cc(OC)c4F)cn3)n2)CC1
InChIInChI=1S/C23H27F2N7O5/c1-4-30-7-5-14(6-8-30)31-12-17(32(33)34)22(29-31)28-23-26-10-15(11-27-23)37-13-16-20(24)18(35-2)9-19(36-3)21(16)25/h9-12,14H,4-8,13H2,1-3H3,(H,26,27,28,29)
InChIKeyLPFWYQRHYCQYGC-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.86
Rot. Bonds10

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine (PubChem CID 122604648) has the molecular formula C23H27F2N7O5 and a molecular weight of 519.51 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine
PubChem CID122604648
Molecular FormulaC23H27F2N7O5
Molecular Weight519.51 g/mol
Exact Mass519.20
IUPAC Name5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine
SMILESCCN1CCC(n2cc([N+](=O)[O-])c(Nc3ncc(OCc4c(F)c(OC)cc(OC)c4F)cn3)n2)CC1
InChIInChI=1S/C23H27F2N7O5/c1-4-30-7-5-14(6-8-30)31-12-17(32(33)34)22(29-31)28-23-26-10-15(11-27-23)37-13-16-20(24)18(35-2)9-19(36-3)21(16)25/h9-12,14H,4-8,13H2,1-3H3,(H,26,27,28,29)
InChIKeyLPFWYQRHYCQYGC-UHFFFAOYSA-N
XLogP3.86
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine (CID 122604648) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine is CCN1CCC(n2cc([N+](=O)[O-])c(Nc3ncc(OCc4c(F)c(OC)cc(OC)c4F)cn3)n2)CC1.
What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is LPFWYQRHYCQYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N7O5/c1-4-30-7-5-14(6-8-30)31-12-17(32(33)34)22(29-31)28-23-26-10-15(11-27-23)37-13-16-20(24)18(35-2)9-19(36-3)21(16)25/h9-12,14H,4-8,13H2,1-3H3,(H,26,27,28,29).
What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine?
5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 519.51 g/mol, XLogP of 3.86, 10 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-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 122604648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).