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

C23H32F6N4O6 — CID 155846866

IUPACN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NC2CCCC2)nc(C2COCCN2CC2CCOCC2)n1
InChIInChI=1S/C19H30N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);2*(H,6,7)
InChIKeyZXVPAOSLSLPQGQ-UHFFFAOYSA-N
MW574.52 g/mol
LogP3.90
Rot. Bonds5

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

N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846866) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846866
Molecular FormulaC23H32F6N4O6
Molecular Weight574.52 g/mol
Exact Mass574.22
IUPAC NameN-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NC2CCCC2)nc(C2COCCN2CC2CCOCC2)n1
InChIInChI=1S/C19H30N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);2*(H,6,7)
InChIKeyZXVPAOSLSLPQGQ-UHFFFAOYSA-N
XLogP3.90
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclobutyl-2-[4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171695745
2-(4-cyclopentylmorpholin-3-yl)-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840555
N-cyclobutyl-2-morpholin-3-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826082
2-[4-[(2-fluorophenyl)methyl]morpholin-3-yl]-N-propan-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155844716
N-cyclobutyl-2-[(3R)-4-(oxan-4-yl)morpholin-3-yl]pyrimidin-4-amine
CID 97486462
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
2-[4-(furan-3-ylmethyl)morpholin-3-yl]-N-pyridin-2-ylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832288
[(3S)-3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(furan-2-yl)methanone
CID 97487478
[(3R)-3-[4-(cyclopentylamino)pyrimidin-2-yl]morpholin-4-yl]-(1-methylpyrazol-3-yl)methanone
CID 97485514
2-(4-cyclopropylsulfonylmorpholin-3-yl)-N-(2-methoxyethyl)pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 155836444
3-(4-morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155827817
1-[3-(4-morpholin-4-ylpyrimidin-2-yl)morpholin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842670

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155846866) is N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZXVPAOSLSLPQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h5,8,15-17H,1-4,6-7,9-14H2,(H,20,21,22);2*(H,6,7).
What are the key properties of N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-cyclopentyl-2-[4-(oxan-4-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).