2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile

C21H23N9O — CID 146305235

IUPAC2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile
SMILESCN1CCC[C@@H](CNc2nc(-c3cnc(Nc4cnn(C)c4)nc3)ccc2C#N)C1=O
InChIInChI=1S/C21H23N9O/c1-29-7-3-4-15(20(29)31)9-23-19-14(8-22)5-6-18(28-19)16-10-24-21(25-11-16)27-17-12-26-30(2)13-17/h5-6,10-13,15H,3-4,7,9H2,1-2H3,(H,23,28)(H,24,25,27)/t15-/m0/s1
InChIKeyOYKWELBEUOXJID-HNNXBMFYSA-N
MW417.48 g/mol
LogP2.17
Rot. Bonds6

About 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile

2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile (PubChem CID 146305235) has the molecular formula C21H23N9O and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile
PubChem CID146305235
Molecular FormulaC21H23N9O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile
SMILESCN1CCC[C@@H](CNc2nc(-c3cnc(Nc4cnn(C)c4)nc3)ccc2C#N)C1=O
InChIInChI=1S/C21H23N9O/c1-29-7-3-4-15(20(29)31)9-23-19-14(8-22)5-6-18(28-19)16-10-24-21(25-11-16)27-17-12-26-30(2)13-17/h5-6,10-13,15H,3-4,7,9H2,1-2H3,(H,23,28)(H,24,25,27)/t15-/m0/s1
InChIKeyOYKWELBEUOXJID-HNNXBMFYSA-N
XLogP2.17
TPSA124.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile (CID 146305235) is 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile is CN1CCC[C@@H](CNc2nc(-c3cnc(Nc4cnn(C)c4)nc3)ccc2C#N)C1=O.
What is the InChIKey of 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile?
The InChIKey is OYKWELBEUOXJID-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N9O/c1-29-7-3-4-15(20(29)31)9-23-19-14(8-22)5-6-18(28-19)16-10-24-21(25-11-16)27-17-12-26-30(2)13-17/h5-6,10-13,15H,3-4,7,9H2,1-2H3,(H,23,28)(H,24,25,27)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile?
2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-methyl-2-oxopiperidin-3-yl]methylamino]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146305235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).