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

C21H15ClF2N6OS — CID 59420734

IUPACN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C21H15ClF2N6OS/c1-11-9-18(30-29-11)27-17-10-16(22)26-21(28-17)32-13-7-5-12(6-8-13)25-20(31)19-14(23)3-2-4-15(19)24/h2-10H,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyQYYYOXLUXNKSQJ-UHFFFAOYSA-N
MW472.91 g/mol
LogP5.59
Rot. Bonds6

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

N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide (PubChem CID 59420734) has the molecular formula C21H15ClF2N6OS and a molecular weight of 472.91 g/mol. Its IUPAC name is N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide
PubChem CID59420734
Molecular FormulaC21H15ClF2N6OS
Molecular Weight472.91 g/mol
Exact Mass472.07
IUPAC NameN-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1
InChIInChI=1S/C21H15ClF2N6OS/c1-11-9-18(30-29-11)27-17-10-16(22)26-21(28-17)32-13-7-5-12(6-8-13)25-20(31)19-14(23)3-2-4-15(19)24/h2-10H,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyQYYYOXLUXNKSQJ-UHFFFAOYSA-N
XLogP5.59
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.91
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide (CID 59420734) is N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide is Cc1cc(Nc2cc(Cl)nc(Sc3ccc(NC(=O)c4c(F)cccc4F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide?
The InChIKey is QYYYOXLUXNKSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6OS/c1-11-9-18(30-29-11)27-17-10-16(22)26-21(28-17)32-13-7-5-12(6-8-13)25-20(31)19-14(23)3-2-4-15(19)24/h2-10H,1H3,(H,25,31)(H2,26,27,28,29,30).
What are the key properties of N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide?
N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide has a molecular weight of 472.91 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 59420734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).