N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C23H22F4N6OS2 — CID 59006963

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C23H22F4N6OS2/c1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32)
InChIKeyGURXGYHEPXXGBZ-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.97
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59006963) has the molecular formula C23H22F4N6OS2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59006963
Molecular FormulaC23H22F4N6OS2
Molecular Weight538.60 g/mol
Exact Mass538.12
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C23H22F4N6OS2/c1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32)
InChIKeyGURXGYHEPXXGBZ-UHFFFAOYSA-N
XLogP5.97
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59006963) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cnc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is GURXGYHEPXXGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6OS2/c1-13-10-28-20(35-13)30-17-8-18(33-11-22(24,12-33)14-2-3-14)32-21(31-17)36-16-6-4-15(5-7-16)29-19(34)9-23(25,26)27/h4-8,10,14H,2-3,9,11-12H2,1H3,(H,29,34)(H,28,30,31,32).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 538.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59006963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).