N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 155826106

About N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826106) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826106
• Molecular Formula: C22H27F6N5O5S
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-16(25-13-22-14)11-23-9-6-18(12-23)5-2-4-15(24-18)10-21-17-19-7-3-8-20-17;2*3-2(4,5)1(6)7/h3,7-8,13,15H,2,4-6,9-12H2,1H3,(H,19,20,21);2*(H,6,7)/t15-,18-;;/m1../s1
• InChIKey: ZMZUAXXHFJDACN-YXMFKPEJSA-N
• XLogP: 4.13
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826106) is N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC[C@]2(CCC[C@H](CNc3ncccn3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZMZUAXXHFJDACN-YXMFKPEJSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-16(25-13-22-14)11-23-9-6-18(12-23)5-2-4-15(24-18)10-21-17-19-7-3-8-20-17;2*3-2(4,5)1(6)7/h3,7-8,13,15H,2,4-6,9-12H2,1H3,(H,19,20,21);2*(H,6,7)/t15-,18-;;/m1../s1.

What are the key properties of N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).