N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide

C21H22F3N7OS — CID 59420712

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C21H22F3N7OS/c1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyVYLXSQCWMDOBPI-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.89
Rot. Bonds8

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide (PubChem CID 59420712) has the molecular formula C21H22F3N7OS and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
PubChem CID59420712
Molecular FormulaC21H22F3N7OS
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C21H22F3N7OS/c1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyVYLXSQCWMDOBPI-UHFFFAOYSA-N
XLogP4.89
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide (CID 59420712) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide?
The InChIKey is VYLXSQCWMDOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7OS/c1-13-11-17(30-29-13)26-16-12-18(31-9-2-10-31)28-20(27-16)33-15-5-3-14(4-6-15)25-19(32)7-8-21(22,23)24/h3-6,11-12H,2,7-10H2,1H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide has a molecular weight of 477.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 59420712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).