methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H33N9O4 — CID 68865108

About methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 68865108) has the molecular formula C29H33N9O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 68865108
• Molecular Formula: C29H33N9O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(NC(=O)Nc5ccccn5)cc4)nc32)CC1
• InChI: InChI=1S/C29H33N9O4/c1-19-18-37(15-16-42-19)26-23-17-31-38(22-10-13-36(14-11-22)29(40)41-2)27(23)35-25(34-26)20-6-8-21(9-7-20)32-28(39)33-24-5-3-4-12-30-24/h3-9,12,17,19,22H,10-11,13-16,18H2,1-2H3,(H2,30,32,33,39)
• InChIKey: VBZDLOKUHWFXQS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 139.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 68865108) is methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(NC(=O)Nc5ccccn5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is VBZDLOKUHWFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4/c1-19-18-37(15-16-42-19)26-23-17-31-38(22-10-13-36(14-11-22)29(40)41-2)27(23)35-25(34-26)20-6-8-21(9-7-20)32-28(39)33-24-5-3-4-12-30-24/h3-9,12,17,19,22H,10-11,13-16,18H2,1-2H3,(H2,30,32,33,39).

What are the key properties of methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 571.64 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68865108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).