1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid

C21H18N4O3 — CID 129282383

IUPAC1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)O)cc43)nc2)c1
InChIInChI=1S/C21H18N4O3/c1-13-4-5-22-17(6-13)15-8-23-20(24-9-15)25-10-21(11-28-12-21)16-3-2-14(19(26)27)7-18(16)25/h2-9H,10-12H2,1H3,(H,26,27)
InChIKeyQTUWAWFXDKYWEB-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.96
Rot. Bonds3

About 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid

1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid (PubChem CID 129282383) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid
PubChem CID129282383
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid
SMILESCc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)O)cc43)nc2)c1
InChIInChI=1S/C21H18N4O3/c1-13-4-5-22-17(6-13)15-8-23-20(24-9-15)25-10-21(11-28-12-21)16-3-2-14(19(26)27)7-18(16)25/h2-9H,10-12H2,1H3,(H,26,27)
InChIKeyQTUWAWFXDKYWEB-UHFFFAOYSA-N
XLogP2.96
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid?
The IUPAC name of 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid (CID 129282383) is 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid.
What is the SMILES notation for 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid?
The canonical SMILES for 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid is Cc1ccnc(-c2cnc(N3CC4(COC4)c4ccc(C(=O)O)cc43)nc2)c1.
What is the InChIKey of 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid?
The InChIKey is QTUWAWFXDKYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13-4-5-22-17(6-13)15-8-23-20(24-9-15)25-10-21(11-28-12-21)16-3-2-14(19(26)27)7-18(16)25/h2-9H,10-12H2,1H3,(H,26,27).
What are the key properties of 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid?
1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carboxylic acid is sourced from PubChem (CID 129282383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).