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

C23H33N5O6S — CID 11677830

IUPACpropan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(C)C
InChIInChI=1S/C23H33N5O6S/c1-14(2)32-20-21(27-18-7-8-19(26-16(18)5)35(6,30)31)24-13-25-22(20)34-17-9-11-28(12-10-17)23(29)33-15(3)4/h7-8,13-15,17H,9-12H2,1-6H3,(H,24,25,27)
InChIKeyPXMWCGIHDBPCJK-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.50
Rot. Bonds8

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

propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11677830) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11677830
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Namepropan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(C)C
InChIInChI=1S/C23H33N5O6S/c1-14(2)32-20-21(27-18-7-8-19(26-16(18)5)35(6,30)31)24-13-25-22(20)34-17-9-11-28(12-10-17)23(29)33-15(3)4/h7-8,13-15,17H,9-12H2,1-6H3,(H,24,25,27)
InChIKeyPXMWCGIHDBPCJK-UHFFFAOYSA-N
XLogP3.50
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
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-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11677830) is propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1OC(C)C.
What is the InChIKey of propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PXMWCGIHDBPCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-14(2)32-20-21(27-18-7-8-19(26-16(18)5)35(6,30)31)24-13-25-22(20)34-17-9-11-28(12-10-17)23(29)33-15(3)4/h7-8,13-15,17H,9-12H2,1-6H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 3.50, 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-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11677830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).