4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile

C25H25N7OS — CID 146466924

IUPAC4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H25N7OS/c1-16-22(27)25(15-33-16)5-9-31(10-6-25)24-30-14-21(23-29-8-11-32(23)24)34-20-4-7-28-19-12-17(13-26)2-3-18(19)20/h2-4,7-8,11-12,14,16,22H,5-6,9-10,15,27H2,1H3/t16-,22+/m0/s1
InChIKeyPQEZFRALDAXOHB-KSFYIVLOSA-N
MW471.59 g/mol
LogP3.63
Rot. Bonds3

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

4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile (PubChem CID 146466924) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
PubChem CID146466924
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H25N7OS/c1-16-22(27)25(15-33-16)5-9-31(10-6-25)24-30-14-21(23-29-8-11-32(23)24)34-20-4-7-28-19-12-17(13-26)2-3-18(19)20/h2-4,7-8,11-12,14,16,22H,5-6,9-10,15,27H2,1H3/t16-,22+/m0/s1
InChIKeyPQEZFRALDAXOHB-KSFYIVLOSA-N
XLogP3.63
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile (CID 146466924) is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile.
What is the SMILES notation for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The canonical SMILES for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(C#N)ccc45)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
The InChIKey is PQEZFRALDAXOHB-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-16-22(27)25(15-33-16)5-9-31(10-6-25)24-30-14-21(23-29-8-11-32(23)24)34-20-4-7-28-19-12-17(13-26)2-3-18(19)20/h2-4,7-8,11-12,14,16,22H,5-6,9-10,15,27H2,1H3/t16-,22+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile?
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile has a molecular weight of 471.59 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]imidazo[1,2-c]pyrimidin-8-yl]sulfanylquinoline-7-carbonitrile is sourced from PubChem (CID 146466924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).