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

C15H21N5O4 — CID 110144942

IUPAC4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
SMILESNc1nc(N)c2c(n1)OC1(CCCN(C(=O)CCC(=O)O)CC1)C2
InChIInChI=1S/C15H21N5O4/c16-12-9-8-15(24-13(9)19-14(17)18-12)4-1-6-20(7-5-15)10(21)2-3-11(22)23/h1-8H2,(H,22,23)(H4,16,17,18,19)
InChIKeyKNYOCFYLENZJOC-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.19
Rot. Bonds3

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

4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid (PubChem CID 110144942) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
PubChem CID110144942
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
SMILESNc1nc(N)c2c(n1)OC1(CCCN(C(=O)CCC(=O)O)CC1)C2
InChIInChI=1S/C15H21N5O4/c16-12-9-8-15(24-13(9)19-14(17)18-12)4-1-6-20(7-5-15)10(21)2-3-11(22)23/h1-8H2,(H,22,23)(H4,16,17,18,19)
InChIKeyKNYOCFYLENZJOC-UHFFFAOYSA-N
XLogP0.19
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-yl]butan-1-one
CID 125002861
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
CID 124984718
N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
CID 110144974
1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone
CID 124999755
2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
CID 110144959
N-[4-[[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]methyl]phenyl]acetamide
CID 124991911
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
(6R)-1,3-dimethyl-1'-[3-(2-methylbenzimidazol-1-yl)propanoyl]spiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-2,4-dione
CID 124975914

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid (CID 110144942) is 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid is Nc1nc(N)c2c(n1)OC1(CCCN(C(=O)CCC(=O)O)CC1)C2.
What is the InChIKey of 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid?
The InChIKey is KNYOCFYLENZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c16-12-9-8-15(24-13(9)19-14(17)18-12)4-1-6-20(7-5-15)10(21)2-3-11(22)23/h1-8H2,(H,22,23)(H4,16,17,18,19).
What are the key properties of 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid?
4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid has a molecular weight of 335.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid is sourced from PubChem (CID 110144942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).