2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C24H21F3N8O — CID 25020754

IUPAC2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H21F3N8O/c1-14(15-2-3-20(29-10-15)35-4-6-36-7-5-35)33-23-32-11-16(9-28)21(34-23)19-13-31-22-18(19)8-17(12-30-22)24(25,26)27/h2-3,8,10-14H,4-7H2,1H3,(H,30,31)(H,32,33,34)
InChIKeyRXDHLEKUMZUMPC-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.32
Rot. Bonds5

About 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020754) has the molecular formula C24H21F3N8O and a molecular weight of 494.48 g/mol. Its IUPAC name is 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020754
Molecular FormulaC24H21F3N8O
Molecular Weight494.48 g/mol
Exact Mass494.18
IUPAC Name2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H21F3N8O/c1-14(15-2-3-20(29-10-15)35-4-6-36-7-5-35)33-23-32-11-16(9-28)21(34-23)19-13-31-22-18(19)8-17(12-30-22)24(25,26)27/h2-3,8,10-14H,4-7H2,1H3,(H,30,31)(H,32,33,34)
InChIKeyRXDHLEKUMZUMPC-UHFFFAOYSA-N
XLogP4.32
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile 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-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020754) is 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCOCC2)nc1.
What is the InChIKey of 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is RXDHLEKUMZUMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O/c1-14(15-2-3-20(29-10-15)35-4-6-36-7-5-35)33-23-32-11-16(9-28)21(34-23)19-13-31-22-18(19)8-17(12-30-22)24(25,26)27/h2-3,8,10-14H,4-7H2,1H3,(H,30,31)(H,32,33,34).
What are the key properties of 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 494.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).