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-8-carboxamide

C25H27N7O2S — CID 146467016

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-8-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(N)=O)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H27N7O2S/c1-15-21(26)25(14-34-15)6-10-31(11-7-25)24-30-13-19(23-29-9-12-32(23)24)35-18-5-8-28-20-16(18)3-2-4-17(20)22(27)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H2,27,33)/t15-,21+/m0/s1
InChIKeyYZRMWYAZWFOHKO-YCRPNKLZSA-N
MW489.61 g/mol
LogP2.86
Rot. Bonds4

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-8-carboxamide

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-8-carboxamide (PubChem CID 146467016) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 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-8-carboxamide.

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-8-carboxamide
PubChem CID146467016
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
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-8-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(N)=O)cccc45)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C25H27N7O2S/c1-15-21(26)25(14-34-15)6-10-31(11-7-25)24-30-13-19(23-29-9-12-32(23)24)35-18-5-8-28-20-16(18)3-2-4-17(20)22(27)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H2,27,33)/t15-,21+/m0/s1
InChIKeyYZRMWYAZWFOHKO-YCRPNKLZSA-N
XLogP2.86
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-8-carboxamide?
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-8-carboxamide (CID 146467016) 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-8-carboxamide.
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-8-carboxamide?
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-8-carboxamide is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(C(N)=O)cccc45)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-8-carboxamide?
The InChIKey is YZRMWYAZWFOHKO-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-15-21(26)25(14-34-15)6-10-31(11-7-25)24-30-13-19(23-29-9-12-32(23)24)35-18-5-8-28-20-16(18)3-2-4-17(20)22(27)33/h2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3,(H2,27,33)/t15-,21+/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-8-carboxamide?
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-8-carboxamide has a molecular weight of 489.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 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-8-carboxamide is sourced from PubChem (CID 146467016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).