2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide

C17H20F2N6OS — CID 166462657

IUPAC2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(NC(=O)C4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C17H20F2N6OS/c1-9-6-20-15(21-12-4-10(2)24-27-12)22-13(9)25-7-16(3,8-25)23-14(26)11-5-17(11,18)19/h4,6,11H,5,7-8H2,1-3H3,(H,23,26)(H,20,21,22)
InChIKeyKXUALQCHCQTFRV-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.64
Rot. Bonds5

About 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide

2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 166462657) has the molecular formula C17H20F2N6OS and a molecular weight of 394.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
PubChem CID166462657
Molecular FormulaC17H20F2N6OS
Molecular Weight394.45 g/mol
Exact Mass394.14
IUPAC Name2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(NC(=O)C4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C17H20F2N6OS/c1-9-6-20-15(21-12-4-10(2)24-27-12)22-13(9)25-7-16(3,8-25)23-14(26)11-5-17(11,18)19/h4,6,11H,5,7-8H2,1-3H3,(H,23,26)(H,20,21,22)
InChIKeyKXUALQCHCQTFRV-UHFFFAOYSA-N
XLogP2.64
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide (CID 166462657) is 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(NC(=O)C4CC4(F)F)C3)n2)sn1.
What is the InChIKey of 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is KXUALQCHCQTFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6OS/c1-9-6-20-15(21-12-4-10(2)24-27-12)22-13(9)25-7-16(3,8-25)23-14(26)11-5-17(11,18)19/h4,6,11H,5,7-8H2,1-3H3,(H,23,26)(H,20,21,22).
What are the key properties of 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166462657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).