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

C25H29N9O2 — CID 134288997

IUPAC3-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
SMILESCNC(=O)c1ccc([C@H](C)C(C)CNc2cc(-c3ccc(Nc4ncn[nH]4)nc3)ncn2)c(OC)c1
InChIInChI=1S/C25H29N9O2/c1-15(16(2)19-7-5-17(24(35)26-3)9-21(19)36-4)11-27-23-10-20(29-13-30-23)18-6-8-22(28-12-18)33-25-31-14-32-34-25/h5-10,12-16H,11H2,1-4H3,(H,26,35)(H,27,29,30)(H2,28,31,32,33,34)/t15?,16-/m1/s1
InChIKeyGRDKMSVEFYRSGZ-OEMAIJDKSA-N
MW487.57 g/mol
LogP3.62
Rot. Bonds10

About 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

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 (PubChem CID 134288997) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID134288997
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name3-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
SMILESCNC(=O)c1ccc([C@H](C)C(C)CNc2cc(-c3ccc(Nc4ncn[nH]4)nc3)ncn2)c(OC)c1
InChIInChI=1S/C25H29N9O2/c1-15(16(2)19-7-5-17(24(35)26-3)9-21(19)36-4)11-27-23-10-20(29-13-30-23)18-6-8-22(28-12-18)33-25-31-14-32-34-25/h5-10,12-16H,11H2,1-4H3,(H,26,35)(H,27,29,30)(H2,28,31,32,33,34)/t15?,16-/m1/s1
InChIKeyGRDKMSVEFYRSGZ-OEMAIJDKSA-N
XLogP3.62
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-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-[(2S)-1-[[6-[6-(dimethylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982548
4-[(2S)-1-[[6-[6-[ethyl(methyl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
CID 118982553
2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
CID 123442941
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
4-[(2S)-1-[[6-[4-(aminomethyl)phenyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide;sulfane
CID 158374301
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-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
CID 123446986
1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
CID 134289238
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc([C@H](C)C(C)CNc2cc(-c3ccc(Nc4ncn[nH]4)nc3)ncn2)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is GRDKMSVEFYRSGZ-OEMAIJDKSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-15(16(2)19-7-5-17(24(35)26-3)9-21(19)36-4)11-27-23-10-20(29-13-30-23)18-6-8-22(28-12-18)33-25-31-14-32-34-25/h5-10,12-16H,11H2,1-4H3,(H,26,35)(H,27,29,30)(H2,28,31,32,33,34)/t15?,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.57 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).