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

C24H27N7OS — CID 146466969

IUPAC(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H27N7OS/c1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25-26H2,1H3/t15-,21+/m0/s1
InChIKeyGZIQOKHRWYRYOQ-YCRPNKLZSA-N
MW461.60 g/mol
LogP3.34
Rot. Bonds3

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

(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466969) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[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-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466969
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C24H27N7OS/c1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25-26H2,1H3/t15-,21+/m0/s1
InChIKeyGZIQOKHRWYRYOQ-YCRPNKLZSA-N
XLogP3.34
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[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-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466969) is (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[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-(8-aminoquinolin-4-yl)sulfanylimidazo[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-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(N)cccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GZIQOKHRWYRYOQ-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25/h2-5,8-9,12-13,15,21H,6-7,10-11,14,25-26H2,1H3/t15-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 461.60 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[8-(8-aminoquinolin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).