2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide

C18H18ClF2N7O — CID 90022992

IUPAC2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(Cn1cc(Nc2nccc(NCc3c(F)cccc3Cl)n2)cn1)NCCF
InChIInChI=1S/C18H18ClF2N7O/c19-14-2-1-3-15(21)13(14)9-24-16-4-6-23-18(27-16)26-12-8-25-28(10-12)11-17(29)22-7-5-20/h1-4,6,8,10H,5,7,9,11H2,(H,22,29)(H2,23,24,26,27)
InChIKeyMFYIHIWTZGKUJL-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.91
Rot. Bonds9

About 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide

2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide (PubChem CID 90022992) has the molecular formula C18H18ClF2N7O and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
PubChem CID90022992
Molecular FormulaC18H18ClF2N7O
Molecular Weight421.84 g/mol
Exact Mass421.12
IUPAC Name2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(Cn1cc(Nc2nccc(NCc3c(F)cccc3Cl)n2)cn1)NCCF
InChIInChI=1S/C18H18ClF2N7O/c19-14-2-1-3-15(21)13(14)9-24-16-4-6-23-18(27-16)26-12-8-25-28(10-12)11-17(29)22-7-5-20/h1-4,6,8,10H,5,7,9,11H2,(H,22,29)(H2,23,24,26,27)
InChIKeyMFYIHIWTZGKUJL-UHFFFAOYSA-N
XLogP2.91
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[4-[(2,6-dichlorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 131970050
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 90024056
2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
CID 90033783
3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
5-chloro-2-N-[1-(difluoromethyl)pyrazol-4-yl]-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 72707034
2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 90031109
2-[4-[[4-[[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 131970144
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-6-methylphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 155011100
2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485556
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19410448
N,N-dimethyl-2-[4-[[5-methyl-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 90023059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide?
The IUPAC name of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide (CID 90022992) is 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide is O=C(Cn1cc(Nc2nccc(NCc3c(F)cccc3Cl)n2)cn1)NCCF.
What is the InChIKey of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide?
The InChIKey is MFYIHIWTZGKUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N7O/c19-14-2-1-3-15(21)13(14)9-24-16-4-6-23-18(27-16)26-12-8-25-28(10-12)11-17(29)22-7-5-20/h1-4,6,8,10H,5,7,9,11H2,(H,22,29)(H2,23,24,26,27).
What are the key properties of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide?
2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide has a molecular weight of 421.84 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 90022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).