(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one

C20H24N6O3 — CID 124956293

IUPAC(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one
SMILESCC1(C)OC(=O)C[C@H]1C(=O)N1CCC(c2cncc(Nc3ncccn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2)14(10-17(27)29-20)18(28)26-8-4-13(5-9-26)15-11-21-12-16(24-15)25-19-22-6-3-7-23-19/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,22,23,24,25)/t14-/m0/s1
InChIKeyFQMLQXYVKYHXEJ-AWEZNQCLSA-N
MW396.45 g/mol
LogP2.06
Rot. Bonds4

About (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one

(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one (PubChem CID 124956293) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one
PubChem CID124956293
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one
SMILESCC1(C)OC(=O)C[C@H]1C(=O)N1CCC(c2cncc(Nc3ncccn3)n2)CC1
InChIInChI=1S/C20H24N6O3/c1-20(2)14(10-17(27)29-20)18(28)26-8-4-13(5-9-26)15-11-21-12-16(24-15)25-19-22-6-3-7-23-19/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,22,23,24,25)/t14-/m0/s1
InChIKeyFQMLQXYVKYHXEJ-AWEZNQCLSA-N
XLogP2.06
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one (CID 124956293) is (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one is CC1(C)OC(=O)C[C@H]1C(=O)N1CCC(c2cncc(Nc3ncccn3)n2)CC1.
What is the InChIKey of (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one?
The InChIKey is FQMLQXYVKYHXEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-20(2)14(10-17(27)29-20)18(28)26-8-4-13(5-9-26)15-11-21-12-16(24-15)25-19-22-6-3-7-23-19/h3,6-7,11-14H,4-5,8-10H2,1-2H3,(H,22,23,24,25)/t14-/m0/s1.
What are the key properties of (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one?
(4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one has a molecular weight of 396.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-[4-[6-(pyrimidin-2-ylamino)pyrazin-2-yl]piperidine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 124956293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).