9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid

C24H27N7O3 — CID 68749268

IUPAC9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid
SMILESCn1ncc2cc(Nc3nc(N4CCC5(CCCN(C(=O)O)C5)CC4)c4occc4n3)ccc21
InChIInChI=1S/C24H27N7O3/c1-29-19-4-3-17(13-16(19)14-25-29)26-22-27-18-5-12-34-20(18)21(28-22)30-10-7-24(8-11-30)6-2-9-31(15-24)23(32)33/h3-5,12-14H,2,6-11,15H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyCONHAJPGSOPFJW-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.21
Rot. Bonds3

About 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid

9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid (PubChem CID 68749268) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid.

Molecular Properties

Compound Name9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid
PubChem CID68749268
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid
SMILESCn1ncc2cc(Nc3nc(N4CCC5(CCCN(C(=O)O)C5)CC4)c4occc4n3)ccc21
InChIInChI=1S/C24H27N7O3/c1-29-19-4-3-17(13-16(19)14-25-29)26-22-27-18-5-12-34-20(18)21(28-22)30-10-7-24(8-11-30)6-2-9-31(15-24)23(32)33/h3-5,12-14H,2,6-11,15H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyCONHAJPGSOPFJW-UHFFFAOYSA-N
XLogP4.21
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid?
The IUPAC name of 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid (CID 68749268) is 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid.
What is the SMILES notation for 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid?
The canonical SMILES for 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid is Cn1ncc2cc(Nc3nc(N4CCC5(CCCN(C(=O)O)C5)CC4)c4occc4n3)ccc21.
What is the InChIKey of 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid?
The InChIKey is CONHAJPGSOPFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-29-19-4-3-17(13-16(19)14-25-29)26-22-27-18-5-12-34-20(18)21(28-22)30-10-7-24(8-11-30)6-2-9-31(15-24)23(32)33/h3-5,12-14H,2,6-11,15H2,1H3,(H,32,33)(H,26,27,28).
What are the key properties of 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid?
9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylic acid is sourced from PubChem (CID 68749268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).