1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile

C24H23N5 — CID 118141313

IUPAC1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(C(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C24H23N5/c1-16(2)21-15-27-24(28-23(21)26-14-18-8-5-4-6-9-18)29-17(3)12-20-19(13-25)10-7-11-22(20)29/h4-12,15-16H,14H2,1-3H3,(H,26,27,28)
InChIKeyBIRHPIHVSDIMOL-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.34
Rot. Bonds5

About 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile

1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile (PubChem CID 118141313) has the molecular formula C24H23N5 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
PubChem CID118141313
Molecular FormulaC24H23N5
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(C(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C24H23N5/c1-16(2)21-15-27-24(28-23(21)26-14-18-8-5-4-6-9-18)29-17(3)12-20-19(13-25)10-7-11-22(20)29/h4-12,15-16H,14H2,1-3H3,(H,26,27,28)
InChIKeyBIRHPIHVSDIMOL-UHFFFAOYSA-N
XLogP5.34
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The IUPAC name of 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile (CID 118141313) is 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile.
What is the SMILES notation for 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The canonical SMILES for 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile is Cc1cc2c(C#N)cccc2n1-c1ncc(C(C)C)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The InChIKey is BIRHPIHVSDIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5/c1-16(2)21-15-27-24(28-23(21)26-14-18-8-5-4-6-9-18)29-17(3)12-20-19(13-25)10-7-11-22(20)29/h4-12,15-16H,14H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile?
1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile is sourced from PubChem (CID 118141313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).