9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

C26H23N5O — CID 170971551

IUPAC9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccccc2)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1
InChIInChI=1S/C26H23N5O/c1-17-12-22(18(2)28-21-10-4-3-5-11-21)25-29-24(23(13-27)26(32)31(25)14-17)30-15-19-8-6-7-9-20(19)16-30/h3-12,14,18,28H,15-16H2,1-2H3/t18-/m1/s1
InChIKeyPBWJPGNMEVFTFL-GOSISDBHSA-N
MW421.50 g/mol
LogP4.57
Rot. Bonds4

About 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 170971551) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
PubChem CID170971551
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccccc2)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1
InChIInChI=1S/C26H23N5O/c1-17-12-22(18(2)28-21-10-4-3-5-11-21)25-29-24(23(13-27)26(32)31(25)14-17)30-15-19-8-6-7-9-20(19)16-30/h3-12,14,18,28H,15-16H2,1-2H3/t18-/m1/s1
InChIKeyPBWJPGNMEVFTFL-GOSISDBHSA-N
XLogP4.57
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (CID 170971551) is 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is Cc1cc([C@@H](C)Nc2ccccc2)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1.
What is the InChIKey of 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The InChIKey is PBWJPGNMEVFTFL-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-12-22(18(2)28-21-10-4-3-5-11-21)25-29-24(23(13-27)26(32)31(25)14-17)30-15-19-8-6-7-9-20(19)16-30/h3-12,14,18,28H,15-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 421.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 170971551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).