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

C22H31N5O6S — CID 11663249

IUPACpropan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H31N5O6S/c1-6-31-19-20(26-17-7-8-18(25-15(17)4)34(5,29)30)23-13-24-21(19)33-16-9-11-27(12-10-16)22(28)32-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)
InChIKeyAPWQZAPNNAEDMQ-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.11
Rot. Bonds8

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

propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11663249) has the molecular formula C22H31N5O6S and a molecular weight of 493.59 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11663249
Molecular FormulaC22H31N5O6S
Molecular Weight493.59 g/mol
Exact Mass493.20
IUPAC Namepropan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H31N5O6S/c1-6-31-19-20(26-17-7-8-18(25-15(17)4)34(5,29)30)23-13-24-21(19)33-16-9-11-27(12-10-16)22(28)32-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)
InChIKeyAPWQZAPNNAEDMQ-UHFFFAOYSA-N
XLogP3.11
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.11
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-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11663249) is propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCOc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is APWQZAPNNAEDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O6S/c1-6-31-19-20(26-17-7-8-18(25-15(17)4)34(5,29)30)23-13-24-21(19)33-16-9-11-27(12-10-16)22(28)32-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26).
What are the key properties of propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 3.11, 8 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-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).