1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C21H20BrF3N6O3S — CID 162331473

IUPAC1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19BrN6OS.C2HF3O2/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14;3-2(4,5)1(6)7/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyHPSRJSTWMYUXBJ-UHFFFAOYSA-N
MW573.40 g/mol
LogP4.75
Rot. Bonds4

About 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 162331473) has the molecular formula C21H20BrF3N6O3S and a molecular weight of 573.40 g/mol. Its IUPAC name is 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID162331473
Molecular FormulaC21H20BrF3N6O3S
Molecular Weight573.40 g/mol
Exact Mass572.05
IUPAC Name1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19BrN6OS.C2HF3O2/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14;3-2(4,5)1(6)7/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyHPSRJSTWMYUXBJ-UHFFFAOYSA-N
XLogP4.75
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10966980, Example 235
CID 118868875
(3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 146669637
cis-(1S,3R)-1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 153603232
6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 162317519
1-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 162325224
6-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 169431196
1-N-[(4-furo[3,2-b]pyridin-6-ylphenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 162463339
6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
CID 89460586
6-[(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine
CID 89460591
1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine
CID 89460594
1-(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 89460779
6-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
CID 89460780

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 162331473) is 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HPSRJSTWMYUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6OS.C2HF3O2/c1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14;3-2(4,5)1(6)7/h4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25);(H,6,7).
What are the key properties of 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 573.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162331473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).