(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide

C23H21FN6O2 — CID 122290489

IUPAC(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1nc(Nc2ccc(NC(=O)[C@H](C)Oc3ccccc3F)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C23H21FN6O2/c1-15(32-20-7-4-3-6-19(20)24)23(31)29-18-10-8-17(9-11-18)28-21-14-22(27-16(2)26-21)30-13-5-12-25-30/h3-15H,1-2H3,(H,29,31)(H,26,27,28)/t15-/m0/s1
InChIKeyPMQQETHDZDMHIT-HNNXBMFYSA-N
MW432.46 g/mol
LogP4.26
Rot. Bonds7

About (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide

(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide (PubChem CID 122290489) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
PubChem CID122290489
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
SMILESCc1nc(Nc2ccc(NC(=O)[C@H](C)Oc3ccccc3F)cc2)cc(-n2cccn2)n1
InChIInChI=1S/C23H21FN6O2/c1-15(32-20-7-4-3-6-19(20)24)23(31)29-18-10-8-17(9-11-18)28-21-14-22(27-16(2)26-21)30-13-5-12-25-30/h3-15H,1-2H3,(H,29,31)(H,26,27,28)/t15-/m0/s1
InChIKeyPMQQETHDZDMHIT-HNNXBMFYSA-N
XLogP4.26
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 121072953
2,4-difluoro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072795
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072741
2,2-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 121072744
1-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290550
2-iodo-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 121072850
(2R)-2-(2-fluorophenoxy)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 39166908
1-(3-chloro-4-methoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072961
1-(2,3-dimethylphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072972
(2R)-2-(2-fluorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7815253
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide?
The IUPAC name of (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide (CID 122290489) is (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide is Cc1nc(Nc2ccc(NC(=O)[C@H](C)Oc3ccccc3F)cc2)cc(-n2cccn2)n1.
What is the InChIKey of (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide?
The InChIKey is PMQQETHDZDMHIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-15(32-20-7-4-3-6-19(20)24)23(31)29-18-10-8-17(9-11-18)28-21-14-22(27-16(2)26-21)30-13-5-12-25-30/h3-15H,1-2H3,(H,29,31)(H,26,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide?
(2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide has a molecular weight of 432.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluorophenoxy)-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]propanamide is sourced from PubChem (CID 122290489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).