4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

C20H22ClFN6O2 — CID 85469222

IUPAC4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3c(F)c(C(=O)NC)cc(OC)c3Cl)cn2)cn1
InChIInChI=1S/C20H22ClFN6O2/c1-4-28-11-13(10-26-28)27-20-24-8-12(9-25-20)5-6-14-17(21)16(30-3)7-15(18(14)22)19(29)23-2/h7-11H,4-6H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyONNVVXYQWVPBOI-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.38
Rot. Bonds8

About 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85469222) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85469222
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3c(F)c(C(=O)NC)cc(OC)c3Cl)cn2)cn1
InChIInChI=1S/C20H22ClFN6O2/c1-4-28-11-13(10-26-28)27-20-24-8-12(9-25-20)5-6-14-17(21)16(30-3)7-15(18(14)22)19(29)23-2/h7-11H,4-6H2,1-3H3,(H,23,29)(H,24,25,27)
InChIKeyONNVVXYQWVPBOI-UHFFFAOYSA-N
XLogP3.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 85469222) is 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(CCc3c(F)c(C(=O)NC)cc(OC)c3Cl)cn2)cn1.
What is the InChIKey of 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is ONNVVXYQWVPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-4-28-11-13(10-26-28)27-20-24-8-12(9-25-20)5-6-14-17(21)16(30-3)7-15(18(14)22)19(29)23-2/h7-11H,4-6H2,1-3H3,(H,23,29)(H,24,25,27).
What are the key properties of 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 432.89 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85469222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).