8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane

C16H20ClN5OS2 — CID 160815149

IUPAC8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
SMILESCN1CC2C[C@H]1CN2c1nc(N)nc2c1oc1ccc(Cl)cc12.S.S
InChIInChI=1S/C16H16ClN5O.2H2S/c1-21-6-10-5-9(21)7-22(10)15-14-13(19-16(18)20-15)11-4-8(17)2-3-12(11)23-14;;/h2-4,9-10H,5-7H2,1H3,(H2,18,19,20);2*1H2/t9-,10?;;/m0../s1
InChIKeySEUOZFQUUVLGDD-NSBDLEMJSA-N
MW397.96 g/mol
LogP2.73
Rot. Bonds1

About 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane

8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane (PubChem CID 160815149) has the molecular formula C16H20ClN5OS2 and a molecular weight of 397.96 g/mol. Its IUPAC name is 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane.

Molecular Properties

Compound Name8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
PubChem CID160815149
Molecular FormulaC16H20ClN5OS2
Molecular Weight397.96 g/mol
Exact Mass397.08
IUPAC Name8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
SMILESCN1CC2C[C@H]1CN2c1nc(N)nc2c1oc1ccc(Cl)cc12.S.S
InChIInChI=1S/C16H16ClN5O.2H2S/c1-21-6-10-5-9(21)7-22(10)15-14-13(19-16(18)20-15)11-4-8(17)2-3-12(11)23-14;;/h2-4,9-10H,5-7H2,1H3,(H2,18,19,20);2*1H2/t9-,10?;;/m0../s1
InChIKeySEUOZFQUUVLGDD-NSBDLEMJSA-N
XLogP2.73
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.96
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane with MolForge

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Related Compounds

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
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
4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 158952679
8-chloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;dihydrochloride
CID 24946753
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
[(3S)-1-(2-amino-8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl] N-methylcarbamate
CID 69153381
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 53476352
8-chloro-4-(3-methylazetidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 71201273
8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 11638468
8-methyl-4-[3-(methylamino)azetidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24738896
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The IUPAC name of 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) is 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane.
What is the SMILES notation for 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The canonical SMILES for 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane is CN1CC2C[C@H]1CN2c1nc(N)nc2c1oc1ccc(Cl)cc12.S.S.
What is the InChIKey of 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The InChIKey is SEUOZFQUUVLGDD-NSBDLEMJSA-N. The full InChI is InChI=1S/C16H16ClN5O.2H2S/c1-21-6-10-5-9(21)7-22(10)15-14-13(19-16(18)20-15)11-4-8(17)2-3-12(11)23-14;;/h2-4,9-10H,5-7H2,1H3,(H2,18,19,20);2*1H2/t9-,10?;;/m0../s1.
What are the key properties of 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane has a molecular weight of 397.96 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane is sourced from PubChem (CID 160815149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).