2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile

C25H28N6O — CID 89431897

IUPAC2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
SMILESN#CCc1cccc2c1ccn2-c1ccnc(NC2(C=O)CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C25H28N6O/c26-13-8-19-4-3-5-22-21(19)10-17-31(22)23-9-14-27-24(28-23)29-25(18-32)11-6-20(7-12-25)30-15-1-2-16-30/h3-5,9-10,14,17-18,20H,1-2,6-8,11-12,15-16H2,(H,27,28,29)
InChIKeyRKVGNHBEQKCNQC-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.87
Rot. Bonds6

About 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile

2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile (PubChem CID 89431897) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
PubChem CID89431897
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile
SMILESN#CCc1cccc2c1ccn2-c1ccnc(NC2(C=O)CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C25H28N6O/c26-13-8-19-4-3-5-22-21(19)10-17-31(22)23-9-14-27-24(28-23)29-25(18-32)11-6-20(7-12-25)30-15-1-2-16-30/h3-5,9-10,14,17-18,20H,1-2,6-8,11-12,15-16H2,(H,27,28,29)
InChIKeyRKVGNHBEQKCNQC-UHFFFAOYSA-N
XLogP3.87
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile (CID 89431897) is 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile is N#CCc1cccc2c1ccn2-c1ccnc(NC2(C=O)CCC(N3CCCC3)CC2)n1.
What is the InChIKey of 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile?
The InChIKey is RKVGNHBEQKCNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c26-13-8-19-4-3-5-22-21(19)10-17-31(22)23-9-14-27-24(28-23)29-25(18-32)11-6-20(7-12-25)30-15-1-2-16-30/h3-5,9-10,14,17-18,20H,1-2,6-8,11-12,15-16H2,(H,27,28,29).
What are the key properties of 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile?
2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile has a molecular weight of 428.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1-formyl-4-pyrrolidin-1-ylcyclohexyl)amino]pyrimidin-4-yl]indol-4-yl]acetonitrile is sourced from PubChem (CID 89431897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).