1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

C17H19F3N8OS — CID 166462635

IUPAC1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)NCC(F)(F)F)C3)n2)sn1
InChIInChI=1S/C17H19F3N8OS/c1-10-6-22-14(24-12-5-11(2)27-30-12)25-13(10)28-8-16(9-28,3-4-21)26-15(29)23-7-17(18,19)20/h5-6H,3,7-9H2,1-2H3,(H,22,24,25)(H2,23,26,29)
InChIKeyORZWIVXBZKEIKL-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.63
Rot. Bonds6

About 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 166462635) has the molecular formula C17H19F3N8OS and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID166462635
Molecular FormulaC17H19F3N8OS
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)NCC(F)(F)F)C3)n2)sn1
InChIInChI=1S/C17H19F3N8OS/c1-10-6-22-14(24-12-5-11(2)27-30-12)25-13(10)28-8-16(9-28,3-4-21)26-15(29)23-7-17(18,19)20/h5-6H,3,7-9H2,1-2H3,(H,22,24,25)(H2,23,26,29)
InChIKeyORZWIVXBZKEIKL-UHFFFAOYSA-N
XLogP2.63
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 166462635) is 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)NCC(F)(F)F)C3)n2)sn1.
What is the InChIKey of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ORZWIVXBZKEIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8OS/c1-10-6-22-14(24-12-5-11(2)27-30-12)25-13(10)28-8-16(9-28,3-4-21)26-15(29)23-7-17(18,19)20/h5-6H,3,7-9H2,1-2H3,(H,22,24,25)(H2,23,26,29).
What are the key properties of 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 440.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 166462635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).