2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile

C25H31N5 — CID 67103251

IUPAC2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CC#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H31N5/c1-15-13-16(2)23(17(3)14-15)30-19(5)18(4)22-24(27-20(6)28-25(22)30)29-11-8-21(7-10-26)9-12-29/h13-14,21H,7-9,11-12H2,1-6H3
InChIKeyVLRSDFNGLBXMNU-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.40
Rot. Bonds3

About 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile

2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile (PubChem CID 67103251) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
PubChem CID67103251
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC Name2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CC#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H31N5/c1-15-13-16(2)23(17(3)14-15)30-19(5)18(4)22-24(27-20(6)28-25(22)30)29-11-8-21(7-10-26)9-12-29/h13-14,21H,7-9,11-12H2,1-6H3
InChIKeyVLRSDFNGLBXMNU-UHFFFAOYSA-N
XLogP5.40
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile (CID 67103251) is 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile is Cc1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CC#N)CC4)nc(C)nc32)c(C)c1.
What is the InChIKey of 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The InChIKey is VLRSDFNGLBXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5/c1-15-13-16(2)23(17(3)14-15)30-19(5)18(4)22-24(27-20(6)28-25(22)30)29-11-8-21(7-10-26)9-12-29/h13-14,21H,7-9,11-12H2,1-6H3.
What are the key properties of 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile has a molecular weight of 401.56 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 67103251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).