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

C24H22F3N9 — CID 25020093

IUPAC2-[1-(6-piperazin-1-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(N2CCNCC2)nc1
InChIInChI=1S/C24H22F3N9/c1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyNDTJABJMQUBUCP-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.89
Rot. Bonds5

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

2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020093) has the molecular formula C24H22F3N9 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020093
Molecular FormulaC24H22F3N9
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC Name2-[1-(6-piperazin-1-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(N2CCNCC2)nc1
InChIInChI=1S/C24H22F3N9/c1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35)
InChIKeyNDTJABJMQUBUCP-UHFFFAOYSA-N
XLogP3.89
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-piperazin-1-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-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020093) is 2-[1-(6-piperazin-1-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-piperazin-1-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-piperazin-1-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(N2CCNCC2)nc1.
What is the InChIKey of 2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is NDTJABJMQUBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9/c1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35).
What are the key properties of 2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 493.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-piperazin-1-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).