6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one

C22H29F3N6OS — CID 159124868

About 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one

6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one (PubChem CID 159124868) has the molecular formula C22H29F3N6OS and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one
• PubChem CID: 159124868
• Molecular Formula: C22H29F3N6OS
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.21
• IUPAC Name: 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one
• SMILES: Cc1ncccc1Sc1c(N)nc(N2CCC3(CC2)C[C@H](C)[C@@H](C(F)(F)F)[C@@H]3N)n(C)c1=O
• InChI: InChI=1S/C22H29F3N6OS/c1-12-11-21(17(26)15(12)22(23,24)25)6-9-31(10-7-21)20-29-18(27)16(19(32)30(20)3)33-14-5-4-8-28-13(14)2/h4-5,8,12,15,17H,6-7,9-11,26-27H2,1-3H3/t12-,15+,17-/m0/s1
• InChIKey: OBZVRNDOTFWPLB-MJEQTWJJSA-N
• XLogP: 3.35
• TPSA: 103.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one?

The IUPAC name of 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one (CID 159124868) is 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one.

What is the SMILES notation for 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one?

The canonical SMILES for 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one is Cc1ncccc1Sc1c(N)nc(N2CCC3(CC2)C[C@H](C)[C@@H](C(F)(F)F)[C@@H]3N)n(C)c1=O.

What is the InChIKey of 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one?

The InChIKey is OBZVRNDOTFWPLB-MJEQTWJJSA-N. The full InChI is InChI=1S/C22H29F3N6OS/c1-12-11-21(17(26)15(12)22(23,24)25)6-9-31(10-7-21)20-29-18(27)16(19(32)30(20)3)33-14-5-4-8-28-13(14)2/h4-5,8,12,15,17H,6-7,9-11,26-27H2,1-3H3/t12-,15+,17-/m0/s1.

What are the key properties of 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one?

6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one has a molecular weight of 482.58 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[(2S,3R,4S)-4-amino-2-methyl-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[(2-methyl-3-pyridinyl)sulfanyl]pyrimidin-4-one is sourced from PubChem (CID 159124868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).