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

C25H24FN7OS — CID 16719224

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4ccccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H24FN7OS/c1-16-14-22(31-30-16)27-21-15-23(33-12-5-13-33)29-25(28-21)35-18-10-8-17(9-11-18)32(2)24(34)19-6-3-4-7-20(19)26/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyHGPFGHLOZYGRGE-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.03
Rot. Bonds7

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

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide (PubChem CID 16719224) has the molecular formula C25H24FN7OS and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
PubChem CID16719224
Molecular FormulaC25H24FN7OS
Molecular Weight489.58 g/mol
Exact Mass489.17
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4ccccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C25H24FN7OS/c1-16-14-22(31-30-16)27-21-15-23(33-12-5-13-33)29-25(28-21)35-18-10-8-17(9-11-18)32(2)24(34)19-6-3-4-7-20(19)26/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyHGPFGHLOZYGRGE-UHFFFAOYSA-N
XLogP5.03
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide (CID 16719224) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(N(C)C(=O)c4ccccc4F)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]-2-fluoro-N-methylbenzamide?
The InChIKey is HGPFGHLOZYGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7OS/c1-16-14-22(31-30-16)27-21-15-23(33-12-5-13-33)29-25(28-21)35-18-10-8-17(9-11-18)32(2)24(34)19-6-3-4-7-20(19)26/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 489.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 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]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 16719224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).