propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H29FN4O5S — CID 46701105

IUPACpropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)28-10-8-16(9-11-28)33-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)34(30,31)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27)
InChIKeyNDIYOEHDBJFGAN-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.99
Rot. Bonds7

About propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701105) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701105
Molecular FormulaC23H29FN4O5S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)28-10-8-16(9-11-28)33-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)34(30,31)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27)
InChIKeyNDIYOEHDBJFGAN-UHFFFAOYSA-N
XLogP3.99
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701105) is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NDIYOEHDBJFGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)28-10-8-16(9-11-28)33-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)34(30,31)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).