N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C21H31F3N4O4 — CID 171695871

IUPACN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NC2CCCC2)nc(C2COCCN2CC2CCOCC2)n1
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-2-4-16(3-1)21-18-5-8-20-19(22-18)17-14-25-12-9-23(17)13-15-6-10-24-11-7-15;3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);(H,6,7)
InChIKeyIPDAKZSFIJRCJJ-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.26
Rot. Bonds5

About N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171695871) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171695871
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC NameN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NC2CCCC2)nc(C2COCCN2CC2CCOCC2)n1
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-2-4-16(3-1)21-18-5-8-20-19(22-18)17-14-25-12-9-23(17)13-15-6-10-24-11-7-15;3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);(H,6,7)
InChIKeyIPDAKZSFIJRCJJ-UHFFFAOYSA-N
XLogP3.26
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
ethyl 4-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 164643114
Ethyl 2-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methylamino]acetate
CID 54055633
(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 177015175
(3S,4S)-1-[4-(oxan-3-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063738
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 136574720
Ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]pyrimidine-2-carboxylate
CID 138014234
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
9-(Cyclopentylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155823507
N-(9-pyrimidin-2-yl-3-oxa-9-azaspiro[5.5]undecan-5-yl)cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155823630
(3S,3aR,7aR)-N-cyclopentyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823705

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171695871) is N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(NC2CCCC2)nc(C2COCCN2CC2CCOCC2)n1.
What is the InChIKey of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IPDAKZSFIJRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-2-4-16(3-1)21-18-5-8-20-19(22-18)17-14-25-12-9-23(17)13-15-6-10-24-11-7-15;3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);(H,6,7).
What are the key properties of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171695871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).