[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane

C16H19ClN6OS2 — CID 158816989

IUPAC[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane
SMILESNc1nccc(Sc2cnc(N3CCC[C@H]3CO)n3ccnc23)c1Cl.S
InChIInChI=1S/C16H17ClN6OS.H2S/c17-13-11(3-4-19-14(13)18)25-12-8-21-16(23-7-5-20-15(12)23)22-6-1-2-10(22)9-24;/h3-5,7-8,10,24H,1-2,6,9H2,(H2,18,19);1H2/t10-;/m0./s1
InChIKeyIVJVFQHHBSREDR-PPHPATTJSA-N
MW410.96 g/mol
LogP2.59
Rot. Bonds4

About [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane

[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane (PubChem CID 158816989) has the molecular formula C16H19ClN6OS2 and a molecular weight of 410.96 g/mol. Its IUPAC name is [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane
PubChem CID158816989
Molecular FormulaC16H19ClN6OS2
Molecular Weight410.96 g/mol
Exact Mass410.08
IUPAC Name[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane
SMILESNc1nccc(Sc2cnc(N3CCC[C@H]3CO)n3ccnc23)c1Cl.S
InChIInChI=1S/C16H17ClN6OS.H2S/c17-13-11(3-4-19-14(13)18)25-12-8-21-16(23-7-5-20-15(12)23)22-6-1-2-10(22)9-24;/h3-5,7-8,10,24H,1-2,6,9H2,(H2,18,19);1H2/t10-;/m0./s1
InChIKeyIVJVFQHHBSREDR-PPHPATTJSA-N
XLogP2.59
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.96
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane?
The IUPAC name of [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane (CID 158816989) is [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane.
What is the SMILES notation for [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane?
The canonical SMILES for [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane is Nc1nccc(Sc2cnc(N3CCC[C@H]3CO)n3ccnc23)c1Cl.S.
What is the InChIKey of [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane?
The InChIKey is IVJVFQHHBSREDR-PPHPATTJSA-N. The full InChI is InChI=1S/C16H17ClN6OS.H2S/c17-13-11(3-4-19-14(13)18)25-12-8-21-16(23-7-5-20-15(12)23)22-6-1-2-10(22)9-24;/h3-5,7-8,10,24H,1-2,6,9H2,(H2,18,19);1H2/t10-;/m0./s1.
What are the key properties of [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane?
[(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane has a molecular weight of 410.96 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]pyrrolidin-2-yl]methanol;sulfane is sourced from PubChem (CID 158816989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).