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

C16H21N5O2S2 — CID 158952679

IUPAC4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
SMILESCOc1ccc2oc3c(N4CC5C[C@H]4CN5)nc(N)nc3c2c1.S.S
InChIInChI=1S/C16H17N5O2.2H2S/c1-22-10-2-3-12-11(5-10)13-14(23-12)15(20-16(17)19-13)21-7-8-4-9(21)6-18-8;;/h2-3,5,8-9,18H,4,6-7H2,1H3,(H2,17,19,20);2*1H2/t8?,9-;;/m0../s1
InChIKeyJLPXTKSIQPKCGD-AHBBCRTASA-N
MW379.51 g/mol
LogP1.74
Rot. Bonds2

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

4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane (PubChem CID 158952679) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane.

Molecular Properties

Compound Name4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
PubChem CID158952679
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Name4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
SMILESCOc1ccc2oc3c(N4CC5C[C@H]4CN5)nc(N)nc3c2c1.S.S
InChIInChI=1S/C16H17N5O2.2H2S/c1-22-10-2-3-12-11(5-10)13-14(23-12)15(20-16(17)19-13)21-7-8-4-9(21)6-18-8;;/h2-3,5,8-9,18H,4,6-7H2,1H3,(H2,17,19,20);2*1H2/t8?,9-;;/m0../s1
InChIKeyJLPXTKSIQPKCGD-AHBBCRTASA-N
XLogP1.74
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 53476352
acetic acid;8-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 172762962
4-[(3S)-3-aminopiperidin-1-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 158519057
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
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-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
2-[[8-chloro-4-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]amino]ethanol
CID 58023038
(1S,4S)-2-[5-(4-methoxyphenoxy)-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 12016228
8-bromo-4-[(3S)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24946004
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
8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 59830140

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The IUPAC name of 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane (CID 158952679) is 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane.
What is the SMILES notation for 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The canonical SMILES for 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane is COc1ccc2oc3c(N4CC5C[C@H]4CN5)nc(N)nc3c2c1.S.S.
What is the InChIKey of 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
The InChIKey is JLPXTKSIQPKCGD-AHBBCRTASA-N. The full InChI is InChI=1S/C16H17N5O2.2H2S/c1-22-10-2-3-12-11(5-10)13-14(23-12)15(20-16(17)19-13)21-7-8-4-9(21)6-18-8;;/h2-3,5,8-9,18H,4,6-7H2,1H3,(H2,17,19,20);2*1H2/t8?,9-;;/m0../s1.
What are the key properties of 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane?
4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane has a molecular weight of 379.51 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane is sourced from PubChem (CID 158952679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).