4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid

C26H25N7O3 — CID 175341982

IUPAC4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid
SMILESC=C(c1ccnc(C(=O)O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25N7O3/c1-14(15-6-9-28-18(12-15)24(35)36)20-19-22(32-31-20)29-25(30-23(19)34)33-10-7-26(8-11-33)13-16-4-2-3-5-17(16)21(26)27/h2-6,9,12,21H,1,7-8,10-11,13,27H2,(H,35,36)(H2,29,30,31,32,34)/t21-/m1/s1
InChIKeyGJCYQAWTZVHAFH-OAQYLSRUSA-N
MW483.53 g/mol
LogP2.64
Rot. Bonds4

About 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid

4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid (PubChem CID 175341982) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid
PubChem CID175341982
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid
SMILESC=C(c1ccnc(C(=O)O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25N7O3/c1-14(15-6-9-28-18(12-15)24(35)36)20-19-22(32-31-20)29-25(30-23(19)34)33-10-7-26(8-11-33)13-16-4-2-3-5-17(16)21(26)27/h2-6,9,12,21H,1,7-8,10-11,13,27H2,(H,35,36)(H2,29,30,31,32,34)/t21-/m1/s1
InChIKeyGJCYQAWTZVHAFH-OAQYLSRUSA-N
XLogP2.64
TPSA153.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide
CID 166823374
5-[1-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 175341987
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166823201
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[6-(hydroxymethyl)-2-pyridinyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166823133
2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile
CID 172767686
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxy-2-methoxyphenyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166823449
6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-3-[1-[(4S)-2,2-difluoro-4H-1,3-benzodioxin-4-yl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175586278
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[(1S,2S)-2-phenylcyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523333
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523153
3-[1-(2-ethoxy-3-pyridinyl)ethenyl]-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166823250
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523388
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(2-chloro-3-hydroxyphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523378

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid (CID 175341982) is 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid is C=C(c1ccnc(C(=O)O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid?
The InChIKey is GJCYQAWTZVHAFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25N7O3/c1-14(15-6-9-28-18(12-15)24(35)36)20-19-22(32-31-20)29-25(30-23(19)34)33-10-7-26(8-11-33)13-16-4-2-3-5-17(16)21(26)27/h2-6,9,12,21H,1,7-8,10-11,13,27H2,(H,35,36)(H2,29,30,31,32,34)/t21-/m1/s1.
What are the key properties of 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid?
4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175341982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).