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

C22H30F6N4O5 — CID 155852719

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

N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852719) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is N-[[(5R,7R)-2-cyclopentyl-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-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852719
• Molecular Formula: C22H30F6N4O5
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(C4CCCC4)C3)O2)nc1
• InChI: InChI=1S/C18H28N4O.2C2HF3O2/c1-2-6-15(5-1)22-12-9-18(14-22)8-3-7-16(23-18)13-21-17-19-10-4-11-20-17;2*3-2(4,5)1(6)7/h4,10-11,15-16H,1-3,5-9,12-14H2,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1
• InChIKey: RJYSMECNDNELDV-XMHBETNISA-N
• XLogP: 4.11
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,7R)-2-cyclopentyl-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-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155852719) is N-[[(5R,7R)-2-cyclopentyl-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-cyclopentyl-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-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC[C@H]2CCC[C@]3(CCN(C4CCCC4)C3)O2)nc1.

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

The InChIKey is RJYSMECNDNELDV-XMHBETNISA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-2-6-15(5-1)22-12-9-18(14-22)8-3-7-16(23-18)13-21-17-19-10-4-11-20-17;2*3-2(4,5)1(6)7/h4,10-11,15-16H,1-3,5-9,12-14H2,(H,19,20,21);2*(H,6,7)/t16-,18-;;/m1../s1.

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

N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R,7R)-2-cyclopentyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).