(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H25N7OS — CID 146466885

IUPAC(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H25N7OS/c1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18/h2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3/t15-,20+/m0/s1
InChIKeySWDNMAZHTNBVEG-MGPUTAFESA-N
MW447.57 g/mol
LogP3.16
Rot. Bonds3

About (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466885) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466885
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C23H25N7OS/c1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18/h2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3/t15-,20+/m0/s1
InChIKeySWDNMAZHTNBVEG-MGPUTAFESA-N
XLogP3.16
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-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)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466885) is (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cnccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is SWDNMAZHTNBVEG-MGPUTAFESA-N. The full InChI is InChI=1S/C23H25N7OS/c1-15-20(24)23(14-31-15)4-9-29(10-5-23)22-28-13-19(21-27-8-11-30(21)22)32-18-3-7-26-17-12-25-6-2-16(17)18/h2-3,6-8,11-13,15,20H,4-5,9-10,14,24H2,1H3/t15-,20+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 447.57 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[8-(1,7-naphthyridin-4-ylsulfanyl)imidazo[1,2-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).