N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C23H25FN6OS — CID 59006955

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)c[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-9-19(25-11-14)27-20-10-21(30-12-23(24,13-30)16-3-4-16)29-22(28-20)32-18-7-5-17(6-8-18)26-15(2)31/h5-11,16,25H,3-4,12-13H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyCMNGILHSMFVTSJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.90
Rot. Bonds7

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 59006955) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID59006955
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)c[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C23H25FN6OS/c1-14-9-19(25-11-14)27-20-10-21(30-12-23(24,13-30)16-3-4-16)29-22(28-20)32-18-7-5-17(6-8-18)26-15(2)31/h5-11,16,25H,3-4,12-13H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyCMNGILHSMFVTSJ-UHFFFAOYSA-N
XLogP4.90
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 59006955) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)c[nH]3)cc(N3CC(F)(C4CC4)C3)n2)cc1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is CMNGILHSMFVTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-14-9-19(25-11-14)27-20-10-21(30-12-23(24,13-30)16-3-4-16)29-22(28-20)32-18-7-5-17(6-8-18)26-15(2)31/h5-11,16,25H,3-4,12-13H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(4-methyl-1H-pyrrol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 59006955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).