N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155831413

IUPACN-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-12-15(24-11-19-12)9-22-7-8-23-10-14(22)17-18-6-5-16(21-17)20-13-3-2-4-13;2*3-2(4,5)1(6)7/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,18,20,21);2*(H,6,7)
InChIKeyJUJKAGPARWJHJN-UHFFFAOYSA-N
MW573.52 g/mol
LogP4.05
Rot. Bonds5

About N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831413) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831413
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC NameN-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-12-15(24-11-19-12)9-22-7-8-23-10-14(22)17-18-6-5-16(21-17)20-13-3-2-4-13;2*3-2(4,5)1(6)7/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,18,20,21);2*(H,6,7)
InChIKeyJUJKAGPARWJHJN-UHFFFAOYSA-N
XLogP4.05
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-methyl-N-(3-morpholin-4-ylbutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 145888434
2,4-Dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
4-[(4-Methyl-1,3-thiazol-5-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834371
N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839851
N-(2-methoxyethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840150
[3-[4-(Propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843330
N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846616
3-(4-Morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155846860
N-(cyclopropylmethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155851177
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155856209
N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 171694257
3-(4-Morpholin-4-ylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine;2,2,2-trifluoroacetic acid
CID 171695307

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155831413) is N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CCOCC1c1nccc(NC2CCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JUJKAGPARWJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-12-15(24-11-19-12)9-22-7-8-23-10-14(22)17-18-6-5-16(21-17)20-13-3-2-4-13;2*3-2(4,5)1(6)7/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,18,20,21);2*(H,6,7).
What are the key properties of N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).