methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C31H36N8O5 — CID 44605039

About methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605039) has the molecular formula C31H36N8O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 44605039
• Molecular Formula: C31H36N8O5
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.28
• IUPAC Name: methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCO)cc5)cc4)nc32)CC1
• InChI: InChI=1S/C31H36N8O5/c1-43-31(42)38-13-10-25(11-14-38)39-29-26(20-32-39)28(37-15-18-44-19-16-37)35-27(36-29)22-4-8-24(9-5-22)34-30(41)33-23-6-2-21(3-7-23)12-17-40/h2-9,20,25,40H,10-19H2,1H3,(H2,33,34,41)
• InChIKey: JYJRBELNIAMUFK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605039) is methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CCO)cc5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is JYJRBELNIAMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O5/c1-43-31(42)38-13-10-25(11-14-38)39-29-26(20-32-39)28(37-15-18-44-19-16-37)35-27(36-29)22-4-8-24(9-5-22)34-30(41)33-23-6-2-21(3-7-23)12-17-40/h2-9,20,25,40H,10-19H2,1H3,(H2,33,34,41).

What are the key properties of methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-[[4-(2-hydroxyethyl)phenyl]carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).