(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C24H28F6N4O6 — CID 155829624

IUPAC(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncccn4)CCO3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.2C2HF3O2/c1-25-18-5-3-16(4-6-18)14-24-11-8-20(15-24)13-17(7-12-26-20)23-19-21-9-2-10-22-19;2*3-2(4,5)1(6)7/h2-6,9-10,17H,7-8,11-15H2,1H3,(H,21,22,23);2*(H,6,7)/t17-,20-;;/m1../s1
InChIKeyXTTJMUSPWYIGRT-FDCKWBIYSA-N
MW582.50 g/mol
LogP3.99
Rot. Bonds5

About (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829624) has the molecular formula C24H28F6N4O6 and a molecular weight of 582.50 g/mol. Its IUPAC name is (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829624
Molecular FormulaC24H28F6N4O6
Molecular Weight582.50 g/mol
Exact Mass582.19
IUPAC Name(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncccn4)CCO3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.2C2HF3O2/c1-25-18-5-3-16(4-6-18)14-24-11-8-20(15-24)13-17(7-12-26-20)23-19-21-9-2-10-22-19;2*3-2(4,5)1(6)7/h2-6,9-10,17H,7-8,11-15H2,1H3,(H,21,22,23);2*(H,6,7)/t17-,20-;;/m1../s1
InChIKeyXTTJMUSPWYIGRT-FDCKWBIYSA-N
XLogP3.99
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
(5R,9R)-N-pyridin-2-yl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846143
(5R,9R)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97474145
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847801
2-[(4-methoxyphenyl)methyl]-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834762
furan-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155853393
(5S,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124799648

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155829624) is (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CC[C@@]3(C[C@H](Nc4ncccn4)CCO3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XTTJMUSPWYIGRT-FDCKWBIYSA-N. The full InChI is InChI=1S/C20H26N4O2.2C2HF3O2/c1-25-18-5-3-16(4-6-18)14-24-11-8-20(15-24)13-17(7-12-26-20)23-19-21-9-2-10-22-19;2*3-2(4,5)1(6)7/h2-6,9-10,17H,7-8,11-15H2,1H3,(H,21,22,23);2*(H,6,7)/t17-,20-;;/m1../s1.
What are the key properties of (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).