methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate

C20H28N6O2S — CID 166462650

IUPACmethyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate
SMILESCOC(=O)CC1(N2CCCCC2)CN(c2nc(Nc3cc(C)ns3)ncc2C)C1
InChIInChI=1S/C20H28N6O2S/c1-14-11-21-19(22-16-9-15(2)24-29-16)23-18(14)25-12-20(13-25,10-17(27)28-3)26-7-5-4-6-8-26/h9,11H,4-8,10,12-13H2,1-3H3,(H,21,22,23)
InChIKeyQAAXOPBGSBYRSK-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate

methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate (PubChem CID 166462650) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate
PubChem CID166462650
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Namemethyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate
SMILESCOC(=O)CC1(N2CCCCC2)CN(c2nc(Nc3cc(C)ns3)ncc2C)C1
InChIInChI=1S/C20H28N6O2S/c1-14-11-21-19(22-16-9-15(2)24-29-16)23-18(14)25-12-20(13-25,10-17(27)28-3)26-7-5-4-6-8-26/h9,11H,4-8,10,12-13H2,1-3H3,(H,21,22,23)
InChIKeyQAAXOPBGSBYRSK-UHFFFAOYSA-N
XLogP2.90
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate (CID 166462650) is methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate is COC(=O)CC1(N2CCCCC2)CN(c2nc(Nc3cc(C)ns3)ncc2C)C1.
What is the InChIKey of methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate?
The InChIKey is QAAXOPBGSBYRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-14-11-21-19(22-16-9-15(2)24-29-16)23-18(14)25-12-20(13-25,10-17(27)28-3)26-7-5-4-6-8-26/h9,11H,4-8,10,12-13H2,1-3H3,(H,21,22,23).
What are the key properties of methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate?
methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate has a molecular weight of 416.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetate is sourced from PubChem (CID 166462650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).