tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate

C36H47N9O4 — CID 59807362

About tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate (PubChem CID 59807362) has the molecular formula C36H47N9O4 and a molecular weight of 669.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate
• PubChem CID: 59807362
• Molecular Formula: C36H47N9O4
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.38
• IUPAC Name: tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H47N9O4/c1-36(2,3)49-35(47)42(4)19-16-37-34(46)39-28-12-10-27(11-13-28)31-40-32(44-20-22-48-23-21-44)30-24-38-45(33(30)41-31)29-14-17-43(18-15-29)25-26-8-6-5-7-9-26/h5-13,24,29H,14-23,25H2,1-4H3,(H2,37,39,46)
• InChIKey: HSOKXTDUWJKQLA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate (CID 59807362) is tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate is CN(CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate?

The InChIKey is HSOKXTDUWJKQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N9O4/c1-36(2,3)49-35(47)42(4)19-16-37-34(46)39-28-12-10-27(11-13-28)31-40-32(44-20-22-48-23-21-44)30-24-38-45(33(30)41-31)29-14-17-43(18-15-29)25-26-8-6-5-7-9-26/h5-13,24,29H,14-23,25H2,1-4H3,(H2,37,39,46).

What are the key properties of tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate has a molecular weight of 669.83 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59807362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).