4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C29H32N8O4 — CID 68866377

About 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 68866377) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 68866377
• Molecular Formula: C29H32N8O4
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.25
• IUPAC Name: 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• SMILES: C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc2c1cnn2C1CCN(C(=O)O)CC1
• InChI: InChI=1S/C29H32N8O4/c1-19-18-41-16-15-36(19)26-24-17-30-37(23-11-13-35(14-12-23)29(39)40)27(24)34-25(33-26)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,17,19,23H,11-16,18H2,1H3,(H,39,40)(H2,31,32,38)/t19-/m1/s1
• InChIKey: YTHWSXYVKMASTN-LJQANCHMSA-N
• XLogP: 4.68
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 68866377) is 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc2c1cnn2C1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is YTHWSXYVKMASTN-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-19-18-41-16-15-36(19)26-24-17-30-37(23-11-13-35(14-12-23)29(39)40)27(24)34-25(33-26)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,17,19,23H,11-16,18H2,1H3,(H,39,40)(H2,31,32,38)/t19-/m1/s1.

What are the key properties of 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 556.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68866377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).