4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C25H28ClF4N7S — CID 156638680

IUPAC4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCSN1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccc(CN5CC(C)(F)C5)cc4Cl)cn3)n2)CC1
InChIInChI=1S/C25H28ClF4N7S/c1-24(27)13-35(14-24)11-16-3-4-21(19(26)9-16)36-12-20(32-15-36)22-18(25(28,29)30)10-31-23(34-22)33-17-5-7-37(38-2)8-6-17/h3-4,9-10,12,15,17H,5-8,11,13-14H2,1-2H3,(H,31,33,34)
InChIKeyQKRIYZBWSKNAKH-UHFFFAOYSA-N
MW570.06 g/mol
LogP5.70
Rot. Bonds7

About 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 156638680) has the molecular formula C25H28ClF4N7S and a molecular weight of 570.06 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID156638680
Molecular FormulaC25H28ClF4N7S
Molecular Weight570.06 g/mol
Exact Mass569.18
IUPAC Name4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCSN1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccc(CN5CC(C)(F)C5)cc4Cl)cn3)n2)CC1
InChIInChI=1S/C25H28ClF4N7S/c1-24(27)13-35(14-24)11-16-3-4-21(19(26)9-16)36-12-20(32-15-36)22-18(25(28,29)30)10-31-23(34-22)33-17-5-7-37(38-2)8-6-17/h3-4,9-10,12,15,17H,5-8,11,13-14H2,1-2H3,(H,31,33,34)
InChIKeyQKRIYZBWSKNAKH-UHFFFAOYSA-N
XLogP5.70
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 156638680) is 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CSN1CCC(Nc2ncc(C(F)(F)F)c(-c3cn(-c4ccc(CN5CC(C)(F)C5)cc4Cl)cn3)n2)CC1.
What is the InChIKey of 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QKRIYZBWSKNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF4N7S/c1-24(27)13-35(14-24)11-16-3-4-21(19(26)9-16)36-12-20(32-15-36)22-18(25(28,29)30)10-31-23(34-22)33-17-5-7-37(38-2)8-6-17/h3-4,9-10,12,15,17H,5-8,11,13-14H2,1-2H3,(H,31,33,34).
What are the key properties of 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 570.06 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-[(3-fluoro-3-methylazetidin-1-yl)methyl]phenyl]imidazol-4-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 156638680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).