(3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H23ClF3N7OS — CID 146535848

IUPAC(3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N
InChIInChI=1S/C21H23ClF3N7OS/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28)/t11-,17+/m0/s1
InChIKeyDHPOSDJMPXUVSY-APPDUMDISA-N
MW513.98 g/mol
LogP3.86
Rot. Bonds3

About (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146535848) has the molecular formula C21H23ClF3N7OS and a molecular weight of 513.98 g/mol. Its IUPAC name is (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146535848
Molecular FormulaC21H23ClF3N7OS
Molecular Weight513.98 g/mol
Exact Mass513.13
IUPAC Name(3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N
InChIInChI=1S/C21H23ClF3N7OS/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28)/t11-,17+/m0/s1
InChIKeyDHPOSDJMPXUVSY-APPDUMDISA-N
XLogP3.86
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146535848) is (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is DHPOSDJMPXUVSY-APPDUMDISA-N. The full InChI is InChI=1S/C21H23ClF3N7OS/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28)/t11-,17+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 513.98 g/mol, XLogP of 3.86, 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-[[2-amino-5-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-chloroimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146535848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).