2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

C26H21N7O3 — CID 122316027

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21N7O3/c1-16(33-25(35)19-6-2-3-7-20(19)26(33)36)24(34)31-18-11-9-17(10-12-18)30-22-14-23(29-15-28-22)32-21-8-4-5-13-27-21/h2-16H,1H3,(H,31,34)(H2,27,28,29,30,32)
InChIKeyFKVJVXJXRIVCFV-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.98
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide

2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 122316027) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID122316027
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21N7O3/c1-16(33-25(35)19-6-2-3-7-20(19)26(33)36)24(34)31-18-11-9-17(10-12-18)30-22-14-23(29-15-28-22)32-21-8-4-5-13-27-21/h2-16H,1H3,(H,31,34)(H2,27,28,29,30,32)
InChIKeyFKVJVXJXRIVCFV-UHFFFAOYSA-N
XLogP3.98
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 122286825
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 122296823
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide (CID 122316027) is 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide is CC(C(=O)Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is FKVJVXJXRIVCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-16(33-25(35)19-6-2-3-7-20(19)26(33)36)24(34)31-18-11-9-17(10-12-18)30-22-14-23(29-15-28-22)32-21-8-4-5-13-27-21/h2-16H,1H3,(H,31,34)(H2,27,28,29,30,32).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 479.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 122316027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).