3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

C22H26N6O3 — CID 125001634

IUPAC3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1
InChIInChI=1S/C22H26N6O3/c1-12-3-4-16-13(9-12)15(17(25-16)20(29)30)11-28-7-2-5-22(6-8-28)10-14-18(23)26-21(24)27-19(14)31-22/h3-4,9,25H,2,5-8,10-11H2,1H3,(H,29,30)(H4,23,24,26,27)/t22-/m0/s1
InChIKeySESKNQRIMDCZLY-QFIPXVFZSA-N
MW422.49 g/mol
LogP2.49
Rot. Bonds3

About 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid

3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 125001634) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
PubChem CID125001634
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1
InChIInChI=1S/C22H26N6O3/c1-12-3-4-16-13(9-12)15(17(25-16)20(29)30)11-28-7-2-5-22(6-8-28)10-14-18(23)26-21(24)27-19(14)31-22/h3-4,9,25H,2,5-8,10-11H2,1H3,(H,29,30)(H4,23,24,26,27)/t22-/m0/s1
InChIKeySESKNQRIMDCZLY-QFIPXVFZSA-N
XLogP2.49
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]phenol
CID 124946316
(6S)-1'-[(4-propan-2-yloxyphenyl)methyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-diamine
CID 124967614
4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
CID 110144942
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 46986278
5-methyl-3-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1H-indole-2-carboxylic acid;hydrochloride
CID 154886061
3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 110075084
3-[[(9aR)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid
CID 100899625
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
3-(azepan-1-ylmethyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 54676438
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
10-[(2,4-dimethylphenyl)methyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155986318

Frequently Asked Questions

What is the IUPAC name of 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid (CID 125001634) is 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CN3CCC[C@]4(CC3)Cc3c(N)nc(N)nc3O4)c2c1.
What is the InChIKey of 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is SESKNQRIMDCZLY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-12-3-4-16-13(9-12)15(17(25-16)20(29)30)11-28-7-2-5-22(6-8-28)10-14-18(23)26-21(24)27-19(14)31-22/h3-4,9,25H,2,5-8,10-11H2,1H3,(H,29,30)(H4,23,24,26,27)/t22-/m0/s1.
What are the key properties of 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid?
3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 2.49, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 125001634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).