propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H26N4O6S — CID 46700961

IUPACpropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1
InChIInChI=1S/C21H26N4O6S/c1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17/h3,6,11-15,17H,4-5,7-10H2,1-2H3
InChIKeyMBXBNSWISKQPSA-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.99
Rot. Bonds7

About propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46700961) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46700961
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Namepropan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1
InChIInChI=1S/C21H26N4O6S/c1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17/h3,6,11-15,17H,4-5,7-10H2,1-2H3
InChIKeyMBXBNSWISKQPSA-UHFFFAOYSA-N
XLogP2.99
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46700961) is propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(S(=O)(=O)C4CC4)nc3)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is MBXBNSWISKQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-14(2)29-21(26)25-9-7-15(8-10-25)30-18-11-19(24-13-23-18)31-16-3-6-20(22-12-16)32(27,28)17-4-5-17/h3,6,11-15,17H,4-5,7-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46700961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).