(3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H24F3N7OS — CID 146466955

IUPAC(3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccc(N)nc4C(F)(F)F)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C21H24F3N7OS/c1-12-16(26)20(11-32-12)4-7-30(8-5-20)19-28-10-14(18-27-6-9-31(18)19)33-13-2-3-15(25)29-17(13)21(22,23)24/h2-3,6,9-10,12,16H,4-5,7-8,11,26H2,1H3,(H2,25,29)/t12-,16+/m0/s1
InChIKeySLCCYBYQXXUOKM-BLLLJJGKSA-N
MW479.53 g/mol
LogP3.21
Rot. Bonds3

About (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146466955) has the molecular formula C21H24F3N7OS and a molecular weight of 479.53 g/mol. Its IUPAC name is (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146466955
Molecular FormulaC21H24F3N7OS
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccc(N)nc4C(F)(F)F)c4nccn34)CC2)[C@@H]1N
InChIInChI=1S/C21H24F3N7OS/c1-12-16(26)20(11-32-12)4-7-30(8-5-20)19-28-10-14(18-27-6-9-31(18)19)33-13-2-3-15(25)29-17(13)21(22,23)24/h2-3,6,9-10,12,16H,4-5,7-8,11,26H2,1H3,(H2,25,29)/t12-,16+/m0/s1
InChIKeySLCCYBYQXXUOKM-BLLLJJGKSA-N
XLogP3.21
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146466955) is (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccc(N)nc4C(F)(F)F)c4nccn34)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is SLCCYBYQXXUOKM-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H24F3N7OS/c1-12-16(26)20(11-32-12)4-7-30(8-5-20)19-28-10-14(18-27-6-9-31(18)19)33-13-2-3-15(25)29-17(13)21(22,23)24/h2-3,6,9-10,12,16H,4-5,7-8,11,26H2,1H3,(H2,25,29)/t12-,16+/m0/s1.
What are the key properties of (3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[8-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 479.53 g/mol, XLogP of 3.21, 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-[[6-amino-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146466955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).