1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone

C28H33N7O2 — CID 166915006

IUPAC1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cncc(-c3cc(Nc4ccnc(C)c4)nc([C@@H]4CC[C@H](C)N(C(C)=O)C4)n3)c2)C1
InChIInChI=1S/C28H33N7O2/c1-17-9-25(7-8-30-17)31-27-11-26(23-10-22(12-29-13-23)24-14-34(15-24)19(3)36)32-28(33-27)21-6-5-18(2)35(16-21)20(4)37/h7-13,18,21,24H,5-6,14-16H2,1-4H3,(H,30,31,32,33)/t18-,21+/m0/s1
InChIKeyHLWSKLDIPQFOLG-GHTZIAJQSA-N
MW499.62 g/mol
LogP4.05
Rot. Bonds5

About 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone

1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone (PubChem CID 166915006) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone
PubChem CID166915006
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cncc(-c3cc(Nc4ccnc(C)c4)nc([C@@H]4CC[C@H](C)N(C(C)=O)C4)n3)c2)C1
InChIInChI=1S/C28H33N7O2/c1-17-9-25(7-8-30-17)31-27-11-26(23-10-22(12-29-13-23)24-14-34(15-24)19(3)36)32-28(33-27)21-6-5-18(2)35(16-21)20(4)37/h7-13,18,21,24H,5-6,14-16H2,1-4H3,(H,30,31,32,33)/t18-,21+/m0/s1
InChIKeyHLWSKLDIPQFOLG-GHTZIAJQSA-N
XLogP4.05
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

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CID 46927131
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CID 46927217
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CID 135345433
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CID 118716418
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CID 118716420
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CID 163196243
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CID 44522198
CID 44522198

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone (CID 166915006) is 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cncc(-c3cc(Nc4ccnc(C)c4)nc([C@@H]4CC[C@H](C)N(C(C)=O)C4)n3)c2)C1.
What is the InChIKey of 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone?
The InChIKey is HLWSKLDIPQFOLG-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-17-9-25(7-8-30-17)31-27-11-26(23-10-22(12-29-13-23)24-14-34(15-24)19(3)36)32-28(33-27)21-6-5-18(2)35(16-21)20(4)37/h7-13,18,21,24H,5-6,14-16H2,1-4H3,(H,30,31,32,33)/t18-,21+/m0/s1.
What are the key properties of 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone?
1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone has a molecular weight of 499.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[(3R,6S)-1-acetyl-6-methylpiperidin-3-yl]-6-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]-3-pyridinyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166915006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).