propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H33N5O6S — CID 11547948

IUPACpropan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(C)n1
InChIInChI=1S/C23H33N5O6S/c1-6-13-35(30,31)19-8-7-18(16(4)26-19)27-21-20(32-5)22(25-14-24-21)34-17-9-11-28(12-10-17)23(29)33-15(2)3/h7-8,14-15,17H,6,9-13H2,1-5H3,(H,24,25,27)
InChIKeyBQBRAHFIBXQWOD-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.50
Rot. Bonds9

About propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11547948) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11547948
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Namepropan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(C)n1
InChIInChI=1S/C23H33N5O6S/c1-6-13-35(30,31)19-8-7-18(16(4)26-19)27-21-20(32-5)22(25-14-24-21)34-17-9-11-28(12-10-17)23(29)33-15(2)3/h7-8,14-15,17H,6,9-13H2,1-5H3,(H,24,25,27)
InChIKeyBQBRAHFIBXQWOD-UHFFFAOYSA-N
XLogP3.50
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11547948) is propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCCS(=O)(=O)c1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2OC)c(C)n1.
What is the InChIKey of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BQBRAHFIBXQWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-6-13-35(30,31)19-8-7-18(16(4)26-19)27-21-20(32-5)22(25-14-24-21)34-17-9-11-28(12-10-17)23(29)33-15(2)3/h7-8,14-15,17H,6,9-13H2,1-5H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11547948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).