4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

C22H30N8O5 — CID 146223869

About 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid

4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 146223869) has the molecular formula C22H30N8O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 146223869
• Molecular Formula: C22H30N8O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.23
• IUPAC Name: 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(N3CCN(c4ncc(C(=O)O)c(N)n4)[C@H](CO)C3)ncc2C1
• InChI: InChI=1S/C22H30N8O5/c1-22(2,3)35-21(34)29-5-4-16-13(10-29)8-24-19(26-16)28-6-7-30(14(11-28)12-31)20-25-9-15(18(32)33)17(23)27-20/h8-9,14,31H,4-7,10-12H2,1-3H3,(H,32,33)(H2,23,25,27)/t14-/m0/s1
• InChIKey: RFQMKFGRRKBNPH-AWEZNQCLSA-N
• XLogP: 0.53
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid (CID 146223869) is 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc(N3CCN(c4ncc(C(=O)O)c(N)n4)[C@H](CO)C3)ncc2C1.

What is the InChIKey of 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is RFQMKFGRRKBNPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30N8O5/c1-22(2,3)35-21(34)29-5-4-16-13(10-29)8-24-19(26-16)28-6-7-30(14(11-28)12-31)20-25-9-15(18(32)33)17(23)27-20/h8-9,14,31H,4-7,10-12H2,1-3H3,(H,32,33)(H2,23,25,27)/t14-/m0/s1.

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

4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[(2S)-2-(hydroxymethyl)-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146223869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).