N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N6O6 — CID 155862929

IUPACN-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCOCC2c2nccc(NC3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.2C2HF3O2/c1-25-17-10-16(20-12-21-17)24-8-9-26-11-14(24)18-19-7-6-15(23-18)22-13-4-2-3-5-13;2*3-2(4,5)1(6)7/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,19,22,23);2*(H,6,7)
InChIKeyJNSUGMCPSQEBJE-UHFFFAOYSA-N
MW584.47 g/mol
LogP3.47
Rot. Bonds5

About N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862929) has the molecular formula C22H26F6N6O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862929
Molecular FormulaC22H26F6N6O6
Molecular Weight584.47 g/mol
Exact Mass584.18
IUPAC NameN-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCOCC2c2nccc(NC3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.2C2HF3O2/c1-25-17-10-16(20-12-21-17)24-8-9-26-11-14(24)18-19-7-6-15(23-18)22-13-4-2-3-5-13;2*3-2(4,5)1(6)7/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,19,22,23);2*(H,6,7)
InChIKeyJNSUGMCPSQEBJE-UHFFFAOYSA-N
XLogP3.47
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 87996149
[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl] N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 177918997
[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl] N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 177919027
4-Methoxy-6-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154924352
2-(4-cyclopentylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828988
4-(6-Methoxypyrimidin-4-yl)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831789
N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839920
2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840555
N-cyclopentyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848276
3-(4-Piperidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155848970
2-[9-(6-methoxypyrimidin-4-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155858016
N-(2,2-difluoroethyl)-5-fluoro-2-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]pyrimidin-4-amine
CID 166257326

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155862929) is N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCOCC2c2nccc(NC3CCCC3)n2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JNSUGMCPSQEBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.2C2HF3O2/c1-25-17-10-16(20-12-21-17)24-8-9-26-11-14(24)18-19-7-6-15(23-18)22-13-4-2-3-5-13;2*3-2(4,5)1(6)7/h6-7,10,12-14H,2-5,8-9,11H2,1H3,(H,19,22,23);2*(H,6,7).
What are the key properties of N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-(6-methoxypyrimidin-4-yl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).