4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

C24H27N5O3 — CID 134289095

IUPAC4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)CNC4O)ncn2)c(OC)c1
InChIInChI=1S/C24H27N5O3/c1-14(18-6-5-16(23(30)25-2)9-21(18)32-3)11-26-22-10-20(28-13-29-22)15-4-7-19-17(8-15)12-27-24(19)31/h4-10,13-14,24,27,31H,11-12H2,1-3H3,(H,25,30)(H,26,28,29)/t14-,24?/m1/s1
InChIKeyNKIPPYNEGFZAJL-GMBBYQRISA-N
MW433.51 g/mol
LogP2.82
Rot. Bonds7

About 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (PubChem CID 134289095) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
PubChem CID134289095
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)CNC4O)ncn2)c(OC)c1
InChIInChI=1S/C24H27N5O3/c1-14(18-6-5-16(23(30)25-2)9-21(18)32-3)11-26-22-10-20(28-13-29-22)15-4-7-19-17(8-15)12-27-24(19)31/h4-10,13-14,24,27,31H,11-12H2,1-3H3,(H,25,30)(H,26,28,29)/t14-,24?/m1/s1
InChIKeyNKIPPYNEGFZAJL-GMBBYQRISA-N
XLogP2.82
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
CID 158374301
4-[(2S)-1-[[6-[6-(dimethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982548
3-methoxy-N-methyl-4-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 158126980
3-methoxy-N-methyl-4-[1-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 123346436
3-methoxy-N-methyl-4-[1-[[6-[6-(oxetan-3-yloxy)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide
CID 73214082
4-[(2S)-1-[[6-[6-[ethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982553
3-methoxy-N-methyl-4-[(2S)-1-[[6-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 160635124
3-methoxy-N-methyl-4-[(2S)-1-[[6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
CID 162221613
3-methoxy-4-[(2S)-1-[[6-[6-[[(2S)-1-methoxypropan-2-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylbenzamide;sulfane
CID 157431990
4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 144832100
4-[(3S)-5-[[6-[6-(azetidin-1-yl)-3-pyridinyl]pyrimidin-4-yl]amino]-3,4-dimethylpentan-2-yl]-3-methoxy-N-methylbenzamide
CID 163547170
3-methoxy-N-methyl-4-[(2R)-3-methyl-4-[[6-[6-(1H-1,2,4-triazol-5-ylamino)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]benzamide
CID 134288997

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (CID 134289095) is 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc4c(c3)CNC4O)ncn2)c(OC)c1.
What is the InChIKey of 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?
The InChIKey is NKIPPYNEGFZAJL-GMBBYQRISA-N. The full InChI is InChI=1S/C24H27N5O3/c1-14(18-6-5-16(23(30)25-2)9-21(18)32-3)11-26-22-10-20(28-13-29-22)15-4-7-19-17(8-15)12-27-24(19)31/h4-10,13-14,24,27,31H,11-12H2,1-3H3,(H,25,30)(H,26,28,29)/t14-,24?/m1/s1.
What are the key properties of 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?
4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[6-(1-hydroxy-2,3-dihydro-1H-isoindol-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 134289095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).