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

C23H34N6O7S — CID 11497516

IUPACpropan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1nc(NCCS(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC
InChIInChI=1S/C23H34N6O7S/c1-15(2)35-23(30)29-11-8-16(9-12-29)36-22-19(33-3)20(25-14-26-22)27-17-6-7-18(28-21(17)34-4)24-10-13-37(5,31)32/h6-7,14-16H,8-13H2,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyQAKVOLNWVHWBRW-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.48
Rot. Bonds11

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

propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11497516) has the molecular formula C23H34N6O7S and a molecular weight of 538.63 g/mol. Its IUPAC name is propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11497516
Molecular FormulaC23H34N6O7S
Molecular Weight538.63 g/mol
Exact Mass538.22
IUPAC Namepropan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOc1nc(NCCS(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC
InChIInChI=1S/C23H34N6O7S/c1-15(2)35-23(30)29-11-8-16(9-12-29)36-22-19(33-3)20(25-14-26-22)27-17-6-7-18(28-21(17)34-4)24-10-13-37(5,31)32/h6-7,14-16H,8-13H2,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyQAKVOLNWVHWBRW-UHFFFAOYSA-N
XLogP2.48
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11497516) is propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is COc1nc(NCCS(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC.
What is the InChIKey of propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QAKVOLNWVHWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O7S/c1-15(2)35-23(30)29-11-8-16(9-12-29)36-22-19(33-3)20(25-14-26-22)27-17-6-7-18(28-21(17)34-4)24-10-13-37(5,31)32/h6-7,14-16H,8-13H2,1-5H3,(H,24,28)(H,25,26,27).
What are the key properties of propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11497516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).