1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C27H30N10O3 — CID 68866595

About 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 68866595) has the molecular formula C27H30N10O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 68866595
• Molecular Formula: C27H30N10O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cnccn5)CC4)c3n2)cc1
• InChI: InChI=1S/C27H30N10O3/c1-28-27(39)32-19-4-2-18(3-5-19)23-33-24(35-12-14-40-15-13-35)21-16-31-37(25(21)34-23)20-6-10-36(11-7-20)26(38)22-17-29-8-9-30-22/h2-5,8-9,16-17,20H,6-7,10-15H2,1H3,(H2,28,32,39)
• InChIKey: KQCFHGALEGBJEH-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 143.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 68866595) is 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cnccn5)CC4)c3n2)cc1.

What is the InChIKey of 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is KQCFHGALEGBJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O3/c1-28-27(39)32-19-4-2-18(3-5-19)23-33-24(35-12-14-40-15-13-35)21-16-31-37(25(21)34-23)20-6-10-36(11-7-20)26(38)22-17-29-8-9-30-22/h2-5,8-9,16-17,20H,6-7,10-15H2,1H3,(H2,28,32,39).

What are the key properties of 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 542.60 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 68866595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).