methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C50H56N16O6 — CID 90768339

About methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 90768339) has the molecular formula C50H56N16O6 and a molecular weight of 977.10 g/mol. Its IUPAC name is methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 90768339
• Molecular Formula: C50H56N16O6
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.46
• IUPAC Name: methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: COC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1)N(C)C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1
• InChI: InChI=1S/C50H56N16O6/c1-60(49(68)55-36-9-5-33(6-10-36)42-56-44(61-22-26-71-27-23-61)40-31-53-64(46(40)58-42)37-13-18-51-19-14-37)66(50(69)70-2)39-11-7-34(8-12-39)43-57-45(62-24-28-72-29-25-62)41-32-54-65(47(41)59-43)38-15-20-63(21-16-38)48(67)35-4-3-17-52-30-35/h3-12,17,30-32,37-38,51H,13-16,18-29H2,1-2H3,(H,55,68)
• InChIKey: SNICVFUCRZVCTK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 219.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.10
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 90768339) is methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1)N(C)C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1.

What is the InChIKey of methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is SNICVFUCRZVCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N16O6/c1-60(49(68)55-36-9-5-33(6-10-36)42-56-44(61-22-26-71-27-23-61)40-31-53-64(46(40)58-42)37-13-18-51-19-14-37)66(50(69)70-2)39-11-7-34(8-12-39)43-57-45(62-24-28-72-29-25-62)41-32-54-65(47(41)59-43)38-15-20-63(21-16-38)48(67)35-4-3-17-52-30-35/h3-12,17,30-32,37-38,51H,13-16,18-29H2,1-2H3,(H,55,68).

What are the key properties of methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 977.10 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[methyl-[[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamoyl]amino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 90768339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).