(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid

C21H26N6O2 — CID 139512654

IUPAC(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccncn4)CC3)C2)C1
InChIInChI=1S/C21H26N6O2/c28-20(29)27-13-21(14-27)5-3-16(12-21)25-8-10-26(11-9-25)19-17(2-1-6-23-19)18-4-7-22-15-24-18/h1-2,4,6-7,15-16H,3,5,8-14H2,(H,28,29)/t16-/m1/s1
InChIKeyDRCKJTIIFOLFDO-MRXNPFEDSA-N
MW394.48 g/mol
LogP2.19
Rot. Bonds3

About (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid

(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid (PubChem CID 139512654) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
PubChem CID139512654
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccncn4)CC3)C2)C1
InChIInChI=1S/C21H26N6O2/c28-20(29)27-13-21(14-27)5-3-16(12-21)25-8-10-26(11-9-25)19-17(2-1-6-23-19)18-4-7-22-15-24-18/h1-2,4,6-7,15-16H,3,5,8-14H2,(H,28,29)/t16-/m1/s1
InChIKeyDRCKJTIIFOLFDO-MRXNPFEDSA-N
XLogP2.19
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid (CID 139512654) is (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid is O=C(O)N1CC2(CC[C@@H](N3CCN(c4ncccc4-c4ccncn4)CC3)C2)C1.
What is the InChIKey of (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
The InChIKey is DRCKJTIIFOLFDO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N6O2/c28-20(29)27-13-21(14-27)5-3-16(12-21)25-8-10-26(11-9-25)19-17(2-1-6-23-19)18-4-7-22-15-24-18/h1-2,4,6-7,15-16H,3,5,8-14H2,(H,28,29)/t16-/m1/s1.
What are the key properties of (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid?
(6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-(3-pyrimidin-4-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 139512654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).