1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone

C24H29N7O — CID 167376538

IUPAC1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccnc(C(C)C)c3)cc(-c3cnccn3)n2)CC[C@@H]1C
InChIInChI=1S/C24H29N7O/c1-15(2)20-11-19(7-8-26-20)28-23-12-21(22-13-25-9-10-27-22)29-24(30-23)18-6-5-16(3)31(14-18)17(4)32/h7-13,15-16,18H,5-6,14H2,1-4H3,(H,26,28,29,30)/t16-,18+/m0/s1
InChIKeyYKAMUBBCTGQZGR-FUHWJXTLSA-N
MW431.54 g/mol
LogP4.31
Rot. Bonds5

About 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone

1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167376538) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID167376538
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2nc(Nc3ccnc(C(C)C)c3)cc(-c3cnccn3)n2)CC[C@@H]1C
InChIInChI=1S/C24H29N7O/c1-15(2)20-11-19(7-8-26-20)28-23-12-21(22-13-25-9-10-27-22)29-24(30-23)18-6-5-16(3)31(14-18)17(4)32/h7-13,15-16,18H,5-6,14H2,1-4H3,(H,26,28,29,30)/t16-,18+/m0/s1
InChIKeyYKAMUBBCTGQZGR-FUHWJXTLSA-N
XLogP4.31
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167376538) is 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1C[C@H](c2nc(Nc3ccnc(C(C)C)c3)cc(-c3cnccn3)n2)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is YKAMUBBCTGQZGR-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H29N7O/c1-15(2)20-11-19(7-8-26-20)28-23-12-21(22-13-25-9-10-27-22)29-24(30-23)18-6-5-16(3)31(14-18)17(4)32/h7-13,15-16,18H,5-6,14H2,1-4H3,(H,26,28,29,30)/t16-,18+/m0/s1.
What are the key properties of 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2-methyl-5-[4-[(2-propan-2-yl-4-pyridinyl)amino]-6-pyrazin-2-ylpyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167376538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).