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

C25H25N5O4 — CID 110076221

IUPAC2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
SMILESNc1nc(N)c2c(n1)OC1(CCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC1)C2
InChIInChI=1S/C25H25N5O4/c26-20-19-14-25(34-21(19)29-24(27)28-20)10-5-12-30(13-11-25)22(31)17-8-3-1-6-15(17)16-7-2-4-9-18(16)23(32)33/h1-4,6-9H,5,10-14H2,(H,32,33)(H4,26,27,28,29)
InChIKeyNXKMFSQGEHJZJS-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.01
Rot. Bonds3

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

2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid (PubChem CID 110076221) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
PubChem CID110076221
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
SMILESNc1nc(N)c2c(n1)OC1(CCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC1)C2
InChIInChI=1S/C25H25N5O4/c26-20-19-14-25(34-21(19)29-24(27)28-20)10-5-12-30(13-11-25)22(31)17-8-3-1-6-15(17)16-7-2-4-9-18(16)23(32)33/h1-4,6-9H,5,10-14H2,(H,32,33)(H4,26,27,28,29)
InChIKeyNXKMFSQGEHJZJS-UHFFFAOYSA-N
XLogP3.01
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[2-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]phenyl]benzoic acid
CID 129457980
4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
CID 110144942
2-[(6R)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-carbonyl]benzoic acid
CID 124988864
2-[2-[(6S)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-carbonyl]phenoxy]acetic acid
CID 124984718
1-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-piperidine]-1'-yl)-2-[(3S)-piperidin-3-yl]ethanone
CID 124944163
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
4-amino-1-[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,3'-pyrrolidine]-1'-yl]butan-1-one
CID 125002861
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid (CID 110076221) is 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid is Nc1nc(N)c2c(n1)OC1(CCCN(C(=O)c3ccccc3-c3ccccc3C(=O)O)CC1)C2.
What is the InChIKey of 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid?
The InChIKey is NXKMFSQGEHJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c26-20-19-14-25(34-21(19)29-24(27)28-20)10-5-12-30(13-11-25)22(31)17-8-3-1-6-15(17)16-7-2-4-9-18(16)23(32)33/h1-4,6-9H,5,10-14H2,(H,32,33)(H4,26,27,28,29).
What are the key properties of 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid?
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid has a molecular weight of 459.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid is sourced from PubChem (CID 110076221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).