4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile

C25H25ClN6O — CID 155401141

IUPAC4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1-c1ccnc(C#N)c1Cl
InChIInChI=1S/C25H25ClN6O/c1-15-22(18-6-9-29-19(13-27)21(18)26)31-20(14-33)24(30-15)32-10-7-25(8-11-32)12-16-4-2-3-5-17(16)23(25)28/h2-6,9,23,33H,7-8,10-12,14,28H2,1H3/t23-/m1/s1
InChIKeyDFYAYZYLWYDBGO-HSZRJFAPSA-N
MW460.97 g/mol
LogP3.71
Rot. Bonds3

About 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile

4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile (PubChem CID 155401141) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile
PubChem CID155401141
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1-c1ccnc(C#N)c1Cl
InChIInChI=1S/C25H25ClN6O/c1-15-22(18-6-9-29-19(13-27)21(18)26)31-20(14-33)24(30-15)32-10-7-25(8-11-32)12-16-4-2-3-5-17(16)23(25)28/h2-6,9,23,33H,7-8,10-12,14,28H2,1H3/t23-/m1/s1
InChIKeyDFYAYZYLWYDBGO-HSZRJFAPSA-N
XLogP3.71
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile?
The IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile (CID 155401141) is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile?
The canonical SMILES for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile is Cc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)c(CO)nc1-c1ccnc(C#N)c1Cl.
What is the InChIKey of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile?
The InChIKey is DFYAYZYLWYDBGO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-15-22(18-6-9-29-19(13-27)21(18)26)31-20(14-33)24(30-15)32-10-7-25(8-11-32)12-16-4-2-3-5-17(16)23(25)28/h2-6,9,23,33H,7-8,10-12,14,28H2,1H3/t23-/m1/s1.
What are the key properties of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile?
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile has a molecular weight of 460.97 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-3-chloropyridine-2-carbonitrile is sourced from PubChem (CID 155401141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).