1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate

C17H22F2N4O3S2 — CID 139319944

IUPAC1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)OS(C)(=O)=O)n2)n1
InChIInChI=1S/C17H22F2N4O3S2/c1-10-9-27-16(20-10)15-21-12(11(2)26-28(3,24)25)8-14(23-15)22-13-6-4-5-7-17(13,18)19/h8-9,11,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyYBJOOARQUBDMKM-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.94
Rot. Bonds6

About 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate

1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate (PubChem CID 139319944) has the molecular formula C17H22F2N4O3S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate
PubChem CID139319944
Molecular FormulaC17H22F2N4O3S2
Molecular Weight432.52 g/mol
Exact Mass432.11
IUPAC Name1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate
SMILESCc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)OS(C)(=O)=O)n2)n1
InChIInChI=1S/C17H22F2N4O3S2/c1-10-9-27-16(20-10)15-21-12(11(2)26-28(3,24)25)8-14(23-15)22-13-6-4-5-7-17(13,18)19/h8-9,11,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyYBJOOARQUBDMKM-UHFFFAOYSA-N
XLogP3.94
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate (CID 139319944) is 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate is Cc1csc(-c2nc(NC3CCCCC3(F)F)cc(C(C)OS(C)(=O)=O)n2)n1.
What is the InChIKey of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate?
The InChIKey is YBJOOARQUBDMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O3S2/c1-10-9-27-16(20-10)15-21-12(11(2)26-28(3,24)25)8-14(23-15)22-13-6-4-5-7-17(13,18)19/h8-9,11,13H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate?
1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate has a molecular weight of 432.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,2-difluorocyclohexyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 139319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).