4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C18H17ClF3N5O3 — CID 161206840

IUPAC4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC[C@@H]3CNC[C@@H]32)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClN5O.C2HF3O2/c17-9-1-2-12-10(5-9)13-14(23-12)15(21-16(18)20-13)22-4-3-8-6-19-7-11(8)22;3-2(4,5)1(6)7/h1-2,5,8,11,19H,3-4,6-7H2,(H2,18,20,21);(H,6,7)/t8-,11+;/m1./s1
InChIKeyUVSDEDYSCBOQNZ-NINOIYOQSA-N
MW443.81 g/mol
LogP3.04
Rot. Bonds1

About 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 161206840) has the molecular formula C18H17ClF3N5O3 and a molecular weight of 443.81 g/mol. Its IUPAC name is 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID161206840
Molecular FormulaC18H17ClF3N5O3
Molecular Weight443.81 g/mol
Exact Mass443.10
IUPAC Name4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC[C@@H]3CNC[C@@H]32)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16ClN5O.C2HF3O2/c17-9-1-2-12-10(5-9)13-14(23-12)15(21-16(18)20-13)22-4-3-8-6-19-7-11(8)22;3-2(4,5)1(6)7/h1-2,5,8,11,19H,3-4,6-7H2,(H2,18,20,21);(H,6,7)/t8-,11+;/m1./s1
InChIKeyUVSDEDYSCBOQNZ-NINOIYOQSA-N
XLogP3.04
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67431405
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 53476461
8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 67456350
4-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24826357
8-chloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;dihydrochloride
CID 24946753
8-chloro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 70988518
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67430694
8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429907
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67428861
[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
CID 69153381
8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 160815149
8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429283

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 161206840) is 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CC[C@@H]3CNC[C@@H]32)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UVSDEDYSCBOQNZ-NINOIYOQSA-N. The full InChI is InChI=1S/C16H16ClN5O.C2HF3O2/c17-9-1-2-12-10(5-9)13-14(23-12)15(21-16(18)20-13)22-4-3-8-6-19-7-11(8)22;3-2(4,5)1(6)7/h1-2,5,8,11,19H,3-4,6-7H2,(H2,18,20,21);(H,6,7)/t8-,11+;/m1./s1.
What are the key properties of 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 443.81 g/mol, XLogP of 3.04, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161206840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).