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

C24H22FN7OS — CID 16718296

IUPACN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C24H22FN7OS/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyKPVHSPVYENEXEN-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.00
Rot. Bonds7

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

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 16718296) has the molecular formula C24H22FN7OS and a molecular weight of 475.55 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-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID16718296
Molecular FormulaC24H22FN7OS
Molecular Weight475.55 g/mol
Exact Mass475.16
IUPAC NameN-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C24H22FN7OS/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyKPVHSPVYENEXEN-UHFFFAOYSA-N
XLogP5.00
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.00
H-Bond Donors ≤ 53
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-fluorobenzamide?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 16718296) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide.
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-fluorobenzamide?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=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-fluorobenzamide?
The InChIKey is KPVHSPVYENEXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7OS/c1-15-13-21(31-30-15)27-20-14-22(32-11-4-12-32)29-24(28-20)34-17-9-7-16(8-10-17)26-23(33)18-5-2-3-6-19(18)25/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,26,33)(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-fluorobenzamide?
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 475.55 g/mol, XLogP of 5.00, 7 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]-2-fluorobenzamide is sourced from PubChem (CID 16718296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).