(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

C21H21N7O3 — CID 122289934

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(-n2cccn2)n1
InChIInChI=1S/C21H21N7O3/c1-13(28-20(30)15-6-3-4-7-16(15)21(28)31)19(29)23-10-9-22-17-12-18(26-14(2)25-17)27-11-5-8-24-27/h3-8,11-13H,9-10H2,1-2H3,(H,23,29)(H,22,25,26)/t13-/m0/s1
InChIKeyKUWCTUDKEFUHBP-ZDUSSCGKSA-N
MW419.45 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (PubChem CID 122289934) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
PubChem CID122289934
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
SMILESCc1nc(NCCNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(-n2cccn2)n1
InChIInChI=1S/C21H21N7O3/c1-13(28-20(30)15-6-3-4-7-16(15)21(28)31)19(29)23-10-9-22-17-12-18(26-14(2)25-17)27-11-5-8-24-27/h3-8,11-13H,9-10H2,1-2H3,(H,23,29)(H,22,25,26)/t13-/m0/s1
InChIKeyKUWCTUDKEFUHBP-ZDUSSCGKSA-N
XLogP1.18
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-2-phenoxypropanamide
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2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122289833
(E)-3-(2-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122289974
2-(2-methoxyphenoxy)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122289854
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308600
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
2,5-dichloro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-3-carboxamide
CID 122289978
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121074531
5-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122289913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide (CID 122289934) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is Cc1nc(NCCNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(-n2cccn2)n1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
The InChIKey is KUWCTUDKEFUHBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-13(28-20(30)15-6-3-4-7-16(15)21(28)31)19(29)23-10-9-22-17-12-18(26-14(2)25-17)27-11-5-8-24-27/h3-8,11-13H,9-10H2,1-2H3,(H,23,29)(H,22,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide has a molecular weight of 419.45 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).