5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

C19H15BrF3N7 — CID 90099467

IUPAC5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc2c(-c3nc(N4CCNCC4)c4c(Br)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C19H15BrF3N7/c20-12-8-25-9-13-15(12)18(30-5-3-24-4-6-30)29-17(27-13)10-1-2-26-16-11(10)7-14(28-16)19(21,22)23/h1-2,7-9,24H,3-6H2,(H,26,28)
InChIKeyWLAKALGCECFPMG-UHFFFAOYSA-N
MW478.28 g/mol
LogP3.76
Rot. Bonds2

About 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (PubChem CID 90099467) has the molecular formula C19H15BrF3N7 and a molecular weight of 478.28 g/mol. Its IUPAC name is 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
PubChem CID90099467
Molecular FormulaC19H15BrF3N7
Molecular Weight478.28 g/mol
Exact Mass477.05
IUPAC Name5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc2c(-c3nc(N4CCNCC4)c4c(Br)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C19H15BrF3N7/c20-12-8-25-9-13-15(12)18(30-5-3-24-4-6-30)29-17(27-13)10-1-2-26-16-11(10)7-14(28-16)19(21,22)23/h1-2,7-9,24H,3-6H2,(H,26,28)
InChIKeyWLAKALGCECFPMG-UHFFFAOYSA-N
XLogP3.76
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (CID 90099467) is 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is FC(F)(F)c1cc2c(-c3nc(N4CCNCC4)c4c(Br)cncc4n3)ccnc2[nH]1.
What is the InChIKey of 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?
The InChIKey is WLAKALGCECFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N7/c20-12-8-25-9-13-15(12)18(30-5-3-24-4-6-30)29-17(27-13)10-1-2-26-16-11(10)7-14(28-16)19(21,22)23/h1-2,7-9,24H,3-6H2,(H,26,28).
What are the key properties of 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 478.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90099467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).