propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H33N5O5S — CID 46701148

IUPACpropan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(NC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H33N5O5S/c1-14(2)29-20(26)24-9-7-17(8-10-24)30-19-15(3)18(21-13-22-19)23-16-5-11-25(12-6-16)31(4,27)28/h13-14,16-17H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyOONVYHFBQFCXQD-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.01
Rot. Bonds6

About propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701148) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701148
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Namepropan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(NC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C20H33N5O5S/c1-14(2)29-20(26)24-9-7-17(8-10-24)30-19-15(3)18(21-13-22-19)23-16-5-11-25(12-6-16)31(4,27)28/h13-14,16-17H,5-12H2,1-4H3,(H,21,22,23)
InChIKeyOONVYHFBQFCXQD-UHFFFAOYSA-N
XLogP2.01
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.01
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-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701148) is propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(NC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OONVYHFBQFCXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-14(2)29-20(26)24-9-7-17(8-10-24)30-19-15(3)18(21-13-22-19)23-16-5-11-25(12-6-16)31(4,27)28/h13-14,16-17H,5-12H2,1-4H3,(H,21,22,23).
What are the key properties of propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).