6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C20H33F3N6O4 — CID 146115713

IUPAC6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1C[C@@H](CN)N(c2cc(NCCN3CCOC(C)(C)C3)ncn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N6O2.C2HF3O2/c1-18(2)12-23(6-7-26-18)5-4-20-16-9-17(22-13-21-16)24-11-15(25-3)8-14(24)10-19;3-2(4,5)1(6)7/h9,13-15H,4-8,10-12,19H2,1-3H3,(H,20,21,22);(H,6,7)/t14-,15-;/m0./s1
InChIKeyOQIYDZHYOBBBGJ-YYLIZZNMSA-N
MW478.52 g/mol
LogP1.18
Rot. Bonds7

About 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 146115713) has the molecular formula C20H33F3N6O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID146115713
Molecular FormulaC20H33F3N6O4
Molecular Weight478.52 g/mol
Exact Mass478.25
IUPAC Name6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1C[C@@H](CN)N(c2cc(NCCN3CCOC(C)(C)C3)ncn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N6O2.C2HF3O2/c1-18(2)12-23(6-7-26-18)5-4-20-16-9-17(22-13-21-16)24-11-15(25-3)8-14(24)10-19;3-2(4,5)1(6)7/h9,13-15H,4-8,10-12,19H2,1-3H3,(H,20,21,22);(H,6,7)/t14-,15-;/m0./s1
InChIKeyOQIYDZHYOBBBGJ-YYLIZZNMSA-N
XLogP1.18
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 146115713) is 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CO[C@H]1C[C@@H](CN)N(c2cc(NCCN3CCOC(C)(C)C3)ncn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OQIYDZHYOBBBGJ-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H32N6O2.C2HF3O2/c1-18(2)12-23(6-7-26-18)5-4-20-16-9-17(22-13-21-16)24-11-15(25-3)8-14(24)10-19;3-2(4,5)1(6)7/h9,13-15H,4-8,10-12,19H2,1-3H3,(H,20,21,22);(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 478.52 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,4S)-2-(aminomethyl)-4-methoxypyrrolidin-1-yl]-N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146115713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).