5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C25H29F3N6O4S — CID 136984051

IUPAC5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(C3CC3)c2s1
InChIInChI=1S/C23H28N6O2S.C2HF3O2/c30-21-18(22-26-17-5-1-4-16(14-6-7-14)19(17)32-22)20(25-15-3-2-8-24-13-15)27-23(28-21)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1,4-5,14-15,24H,2-3,6-13H2,(H2,25,27,28,30);(H,6,7)/t15-;/m1./s1
InChIKeyMBSOSGVDRUINCE-XFULWGLBSA-N
MW566.61 g/mol
LogP3.56
Rot. Bonds5

About 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 136984051) has the molecular formula C25H29F3N6O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID136984051
Molecular FormulaC25H29F3N6O4S
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(C3CC3)c2s1
InChIInChI=1S/C23H28N6O2S.C2HF3O2/c30-21-18(22-26-17-5-1-4-16(14-6-7-14)19(17)32-22)20(25-15-3-2-8-24-13-15)27-23(28-21)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1,4-5,14-15,24H,2-3,6-13H2,(H2,25,27,28,30);(H,6,7)/t15-;/m1./s1
InChIKeyMBSOSGVDRUINCE-XFULWGLBSA-N
XLogP3.56
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984104
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
2-morpholin-4-yl-4-(piperidin-3-ylamino)-5-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
CID 136983917
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one;hydrochloride
CID 136984091
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(4-methylpiperazin-1-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983878
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638

Frequently Asked Questions

What is the IUPAC name of 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 136984051) is 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cccc(C3CC3)c2s1.
What is the InChIKey of 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is MBSOSGVDRUINCE-XFULWGLBSA-N. The full InChI is InChI=1S/C23H28N6O2S.C2HF3O2/c30-21-18(22-26-17-5-1-4-16(14-6-7-14)19(17)32-22)20(25-15-3-2-8-24-13-15)27-23(28-21)29-9-11-31-12-10-29;3-2(4,5)1(6)7/h1,4-5,14-15,24H,2-3,6-13H2,(H2,25,27,28,30);(H,6,7)/t15-;/m1./s1.
What are the key properties of 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 566.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-cyclopropyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136984051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).