N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C23H33F6N5O5 — CID 155826162

IUPACN,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1cc(N2CC3(CCC(CN4CCCCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O.2C2HF3O2/c1-22(2)17-10-18(21-15-20-17)24-13-19(14-24)7-6-16(12-25-19)11-23-8-4-3-5-9-23;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeySRZPMVWWVBOAOQ-UHFFFAOYSA-N
MW573.54 g/mol
LogP3.28
Rot. Bonds4

About N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826162) has the molecular formula C23H33F6N5O5 and a molecular weight of 573.54 g/mol. Its IUPAC name is N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826162
Molecular FormulaC23H33F6N5O5
Molecular Weight573.54 g/mol
Exact Mass573.24
IUPAC NameN,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1cc(N2CC3(CCC(CN4CCCCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O.2C2HF3O2/c1-22(2)17-10-18(21-15-20-17)24-13-19(14-24)7-6-16(12-25-19)11-23-8-4-3-5-9-23;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeySRZPMVWWVBOAOQ-UHFFFAOYSA-N
XLogP3.28
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate
CID 166771455
4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 173973306
(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
CID 175716067
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155827466
2-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155830608
2-cyclopropyl-N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155831162
2-Pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155834560
N,N-dimethyl-6-[8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155834860
7-(Morpholin-4-ylmethyl)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155836343
N-[[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155836472
2-(5-Fluoropyrimidin-2-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155844367
2-[[2-[6-(Dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844508

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155826162) is N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)c1cc(N2CC3(CCC(CN4CCCCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SRZPMVWWVBOAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.2C2HF3O2/c1-22(2)17-10-18(21-15-20-17)24-13-19(14-24)7-6-16(12-25-19)11-23-8-4-3-5-9-23;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-[7-(piperidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).