(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C24H26N6OS — CID 146466901

IUPAC(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H26N6OS/c1-16-21(25)24(15-31-16)6-9-29(10-7-24)23-28-14-20(22-27-8-11-30(22)23)32-19-13-26-12-17-4-2-3-5-18(17)19/h2-5,8,11-14,16,21H,6-7,9-10,15,25H2,1H3/t16-,21+/m0/s1
InChIKeyNLWOIVUBEWMMOX-HRAATJIYSA-N
MW446.58 g/mol
LogP3.76
Rot. Bonds3

About (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466901) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466901
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H26N6OS/c1-16-21(25)24(15-31-16)6-9-29(10-7-24)23-28-14-20(22-27-8-11-30(22)23)32-19-13-26-12-17-4-2-3-5-18(17)19/h2-5,8,11-14,16,21H,6-7,9-10,15,25H2,1H3/t16-,21+/m0/s1
InChIKeyNLWOIVUBEWMMOX-HRAATJIYSA-N
XLogP3.76
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466901) is (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4cncc5ccccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NLWOIVUBEWMMOX-HRAATJIYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-16-21(25)24(15-31-16)6-9-29(10-7-24)23-28-14-20(22-27-8-11-30(22)23)32-19-13-26-12-17-4-2-3-5-18(17)19/h2-5,8,11-14,16,21H,6-7,9-10,15,25H2,1H3/t16-,21+/m0/s1.
What are the key properties of (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 446.58 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-(8-isoquinolin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).