N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

C25H30N8O2 — CID 154928145

IUPACN-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCOC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1
InChIInChI=1S/C25H30N8O2/c1-17-13-27-25(30-21-14-28-33(15-21)22-8-10-32(2)11-9-22)31-23(17)18-4-6-19(7-5-18)24(34)29-20(12-26)16-35-3/h4-7,13-15,20,22H,8-11,16H2,1-3H3,(H,29,34)(H,27,30,31)/t20-/m1/s1
InChIKeyXBKQTKPNHKMLNW-HXUWFJFHSA-N
MW474.57 g/mol
LogP2.93
Rot. Bonds8

About N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide

N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (PubChem CID 154928145) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
PubChem CID154928145
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
SMILESCOC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1
InChIInChI=1S/C25H30N8O2/c1-17-13-27-25(30-21-14-28-33(15-21)22-8-10-32(2)11-9-22)31-23(17)18-4-6-19(7-5-18)24(34)29-20(12-26)16-35-3/h4-7,13-15,20,22H,8-11,16H2,1-3H3,(H,29,34)(H,27,30,31)/t20-/m1/s1
InChIKeyXBKQTKPNHKMLNW-HXUWFJFHSA-N
XLogP2.93
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide (CID 154928145) is N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is COC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2C)cc1.
What is the InChIKey of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
The InChIKey is XBKQTKPNHKMLNW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17-13-27-25(30-21-14-28-33(15-21)22-8-10-32(2)11-9-22)31-23(17)18-4-6-19(7-5-18)24(34)29-20(12-26)16-35-3/h4-7,13-15,20,22H,8-11,16H2,1-3H3,(H,29,34)(H,27,30,31)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide?
N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide has a molecular weight of 474.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-2-methoxyethyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154928145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).