(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate

C25H37FN4O6 — CID 122447852

IUPAC(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate
SMILESCC(C)C(=O)N1CCC(Oc2ncnc(O[C@H]3C(C)COC3CN(C)C(=O)OC3(C)CC3)c2F)CC1
InChIInChI=1S/C25H37FN4O6/c1-15(2)23(31)30-10-6-17(7-11-30)34-21-19(26)22(28-14-27-21)35-20-16(3)13-33-18(20)12-29(5)24(32)36-25(4)8-9-25/h14-18,20H,6-13H2,1-5H3/t16?,18?,20-/m0/s1
InChIKeyGLBJRJRZAYPXFT-NLPFYKDJSA-N
MW508.59 g/mol
LogP3.04
Rot. Bonds8

About (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate

(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate (PubChem CID 122447852) has the molecular formula C25H37FN4O6 and a molecular weight of 508.59 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate
PubChem CID122447852
Molecular FormulaC25H37FN4O6
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate
SMILESCC(C)C(=O)N1CCC(Oc2ncnc(O[C@H]3C(C)COC3CN(C)C(=O)OC3(C)CC3)c2F)CC1
InChIInChI=1S/C25H37FN4O6/c1-15(2)23(31)30-10-6-17(7-11-30)34-21-19(26)22(28-14-27-21)35-20-16(3)13-33-18(20)12-29(5)24(32)36-25(4)8-9-25/h14-18,20H,6-13H2,1-5H3/t16?,18?,20-/m0/s1
InChIKeyGLBJRJRZAYPXFT-NLPFYKDJSA-N
XLogP3.04
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate (CID 122447852) is (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate is CC(C)C(=O)N1CCC(Oc2ncnc(O[C@H]3C(C)COC3CN(C)C(=O)OC3(C)CC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate?
The InChIKey is GLBJRJRZAYPXFT-NLPFYKDJSA-N. The full InChI is InChI=1S/C25H37FN4O6/c1-15(2)23(31)30-10-6-17(7-11-30)34-21-19(26)22(28-14-27-21)35-20-16(3)13-33-18(20)12-29(5)24(32)36-25(4)8-9-25/h14-18,20H,6-13H2,1-5H3/t16?,18?,20-/m0/s1.
What are the key properties of (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate?
(1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate has a molecular weight of 508.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[[(3S)-3-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-4-methyloxolan-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 122447852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).