(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide

C29H34N8O — CID 59122364

About (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide

(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide (PubChem CID 59122364) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
• PubChem CID: 59122364
• Molecular Formula: C29H34N8O
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
• SMILES: O=C(NCc1ccccc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccnc2)n1
• InChI: InChI=1S/C29H34N8O/c38-28(32-19-23-10-5-2-6-11-23)25(16-22-8-3-1-4-9-22)34-26-17-27(37-15-14-31-21-37)36-29(35-26)33-20-24-12-7-13-30-18-24/h2,5-7,10-15,17-18,21-22,25H,1,3-4,8-9,16,19-20H2,(H,32,38)(H2,33,34,35,36)/t25-/m1/s1
• InChIKey: FIYDWSOKDHQWTF-RUZDIDTESA-N
• XLogP: 4.74
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide?

The IUPAC name of (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide (CID 59122364) is (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide?

The canonical SMILES for (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide is O=C(NCc1ccccc1)[C@@H](CC1CCCCC1)Nc1cc(-n2ccnc2)nc(NCc2cccnc2)n1.

What is the InChIKey of (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide?

The InChIKey is FIYDWSOKDHQWTF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34N8O/c38-28(32-19-23-10-5-2-6-11-23)25(16-22-8-3-1-4-9-22)34-26-17-27(37-15-14-31-21-37)36-29(35-26)33-20-24-12-7-13-30-18-24/h2,5-7,10-15,17-18,21-22,25H,1,3-4,8-9,16,19-20H2,(H,32,38)(H2,33,34,35,36)/t25-/m1/s1.

What are the key properties of (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide?

(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide has a molecular weight of 510.65 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 59122364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).