(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide

C29H26N6O3 — CID 122286825

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)cc3)n2)cc1
InChIInChI=1S/C29H26N6O3/c1-17-8-10-20(11-9-17)31-25-16-18(2)30-29(34-25)33-22-14-12-21(13-15-22)32-26(36)19(3)35-27(37)23-6-4-5-7-24(23)28(35)38/h4-16,19H,1-3H3,(H,32,36)(H2,30,31,33,34)/t19-/m0/s1
InChIKeySLTXIOMCUYRNJK-IBGZPJMESA-N
MW506.57 g/mol
LogP5.20
Rot. Bonds7

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 122286825) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID122286825
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)cc3)n2)cc1
InChIInChI=1S/C29H26N6O3/c1-17-8-10-20(11-9-17)31-25-16-18(2)30-29(34-25)33-22-14-12-21(13-15-22)32-26(36)19(3)35-27(37)23-6-4-5-7-24(23)28(35)38/h4-16,19H,1-3H3,(H,32,36)(H2,30,31,33,34)/t19-/m0/s1
InChIKeySLTXIOMCUYRNJK-IBGZPJMESA-N
XLogP5.20
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 122296823
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
(2R)-N-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 92717081
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122296060
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide (CID 122286825) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)[C@H](C)N4C(=O)c5ccccc5C4=O)cc3)n2)cc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is SLTXIOMCUYRNJK-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26N6O3/c1-17-8-10-20(11-9-17)31-25-16-18(2)30-29(34-25)33-22-14-12-21(13-15-22)32-26(36)19(3)35-27(37)23-6-4-5-7-24(23)28(35)38/h4-16,19H,1-3H3,(H,32,36)(H2,30,31,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 506.57 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 122286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).