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

C22H31F6N5O5 — CID 155852782

IUPACN,N-dimethyl-6-[7-(pyrrolidin-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(CN4CCCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-21(2)16-9-17(20-14-19-16)23-12-18(13-23)6-5-15(11-24-18)10-22-7-3-4-8-22;2*3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyXOPFCLQXVLBBFW-UHFFFAOYSA-N
MW559.51 g/mol
LogP2.89
Rot. Bonds4

About N,N-dimethyl-6-[7-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852782) has the molecular formula C22H31F6N5O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is N,N-dimethyl-6-[7-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852782
Molecular FormulaC22H31F6N5O5
Molecular Weight559.51 g/mol
Exact Mass559.22
IUPAC NameN,N-dimethyl-6-[7-(pyrrolidin-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(CN4CCCC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-21(2)16-9-17(20-14-19-16)23-12-18(13-23)6-5-15(11-24-18)10-22-7-3-4-8-22;2*3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;2*(H,6,7)
InChIKeyXOPFCLQXVLBBFW-UHFFFAOYSA-N
XLogP2.89
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-6-[7-(pyrrolidin-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

6-N-[(5R,9S)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 155825599
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
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
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
1-[[2-(5-Fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830952
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
N,N-dimethyl-1-(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155832707
N-[2-[2-[6-(dimethylamino)pyrimidin-4-yl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155834164
2-Pyrimidin-2-yl-7-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155834560
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[7-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155852782) is N,N-dimethyl-6-[7-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XOPFCLQXVLBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O.2C2HF3O2/c1-21(2)16-9-17(20-14-19-16)23-12-18(13-23)6-5-15(11-24-18)10-22-7-3-4-8-22;2*3-2(4,5)1(6)7/h9,14-15H,3-8,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-6-[7-(pyrrolidin-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-(pyrrolidin-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 559.51 g/mol, XLogP of 2.89, 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-(pyrrolidin-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 155852782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).