2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

C27H38N8O6 — CID 166824635

About 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid

2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 166824635) has the molecular formula C27H38N8O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 166824635
• Molecular Formula: C27H38N8O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.29
• IUPAC Name: 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)COC(=O)[C@H]1CN(c2ncc3c(n2)CCN(CNC(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1
• InChI: InChI=1S/C27H38N8O6/c1-17(2)15-40-23(38)21-14-34(8-9-35(21)24-28-10-18(11-29-24)22(36)37)25-30-12-19-13-33(7-6-20(19)32-25)16-31-26(39)41-27(3,4)5/h10-12,17,21H,6-9,13-16H2,1-5H3,(H,31,39)(H,36,37)/t21-/m1/s1
• InChIKey: VSUUWOFFXVJVDQ-OAQYLSRUSA-N
• XLogP: 1.70
• TPSA: 163.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 166824635) is 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)COC(=O)[C@H]1CN(c2ncc3c(n2)CCN(CNC(=O)OC(C)(C)C)C3)CCN1c1ncc(C(=O)O)cn1.

What is the InChIKey of 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is VSUUWOFFXVJVDQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H38N8O6/c1-17(2)15-40-23(38)21-14-34(8-9-35(21)24-28-10-18(11-29-24)22(36)37)25-30-12-19-13-33(7-6-20(19)32-25)16-31-26(39)41-27(3,4)5/h10-12,17,21H,6-9,13-16H2,1-5H3,(H,31,39)(H,36,37)/t21-/m1/s1.

What are the key properties of 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 570.65 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-(2-methylpropoxycarbonyl)piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166824635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).