propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C28H39FN4O5 — CID 11330013

IUPACpropan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC1CCN(CCc2ccc(Oc3ncnc(OC4CCN(C(=O)OC(C)C)CC4)c3C)c(F)c2)CC1
InChIInChI=1S/C28H39FN4O5/c1-19(2)36-28(34)33-15-10-23(11-16-33)37-26-20(3)27(31-18-30-26)38-25-6-5-21(17-24(25)29)7-12-32-13-8-22(35-4)9-14-32/h5-6,17-19,22-23H,7-16H2,1-4H3
InChIKeyZCPRPRVOYMCSSS-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.76
Rot. Bonds9

About propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11330013) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11330013
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Namepropan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC1CCN(CCc2ccc(Oc3ncnc(OC4CCN(C(=O)OC(C)C)CC4)c3C)c(F)c2)CC1
InChIInChI=1S/C28H39FN4O5/c1-19(2)36-28(34)33-15-10-23(11-16-33)37-26-20(3)27(31-18-30-26)38-25-6-5-21(17-24(25)29)7-12-32-13-8-22(35-4)9-14-32/h5-6,17-19,22-23H,7-16H2,1-4H3
InChIKeyZCPRPRVOYMCSSS-UHFFFAOYSA-N
XLogP4.76
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11330013) is propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COC1CCN(CCc2ccc(Oc3ncnc(OC4CCN(C(=O)OC(C)C)CC4)c3C)c(F)c2)CC1.
What is the InChIKey of propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZCPRPRVOYMCSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-19(2)36-28(34)33-15-10-23(11-16-33)37-26-20(3)27(31-18-30-26)38-25-6-5-21(17-24(25)29)7-12-32-13-8-22(35-4)9-14-32/h5-6,17-19,22-23H,7-16H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11330013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).