2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide

C19H20ClFN6O — CID 70703873

IUPAC2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)c3c(F)cccc3Cl)nc(C)n2)n1
InChIInChI=1S/C19H20ClFN6O/c1-11-9-12(2)27(26-11)17-10-16(24-13(3)25-17)22-7-8-23-19(28)18-14(20)5-4-6-15(18)21/h4-6,9-10H,7-8H2,1-3H3,(H,23,28)(H,22,24,25)
InChIKeyFXUABAWULOUCHD-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.22
Rot. Bonds6

About 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide

2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide (PubChem CID 70703873) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
PubChem CID70703873
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)c3c(F)cccc3Cl)nc(C)n2)n1
InChIInChI=1S/C19H20ClFN6O/c1-11-9-12(2)27(26-11)17-10-16(24-13(3)25-17)22-7-8-23-19(28)18-14(20)5-4-6-15(18)21/h4-6,9-10H,7-8H2,1-3H3,(H,23,28)(H,22,24,25)
InChIKeyFXUABAWULOUCHD-UHFFFAOYSA-N
XLogP3.22
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]naphthalene-1-carboxamide
CID 121072353
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
3-(3-chloro-4-fluorophenyl)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]propanamide
CID 122290240
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-2,6-difluorobenzamide
CID 56805454
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 50947543
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122290089
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-4-ethylbenzamide
CID 121072362
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-6-fluorobenzamide
CID 122310357
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072688
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-fluorobenzamide
CID 16654494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide (CID 70703873) is 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide is Cc1cc(C)n(-c2cc(NCCNC(=O)c3c(F)cccc3Cl)nc(C)n2)n1.
What is the InChIKey of 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide?
The InChIKey is FXUABAWULOUCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c1-11-9-12(2)27(26-11)17-10-16(24-13(3)25-17)22-7-8-23-19(28)18-14(20)5-4-6-15(18)21/h4-6,9-10H,7-8H2,1-3H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide?
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide has a molecular weight of 402.86 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide is sourced from PubChem (CID 70703873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).