5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H35N7O5 — CID 143587592

About 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143587592) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143587592
• Molecular Formula: C29H35N7O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CNCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(O)CO5)nc4ccnn34)(CC1)CC2
• InChI: InChI=1S/C29H35N7O5/c1-30-15-23(37)29-8-5-28(6-9-29,7-10-29)17-32-27(40)21-13-20(34-24-4-11-33-36(21)24)26(39)31-14-18-2-3-22-19(12-18)35-25(38)16-41-22/h2-4,11-13,25,30,35,38H,5-10,14-17H2,1H3,(H,31,39)(H,32,40)
• InChIKey: SWVUVGFPDMCTHU-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 158.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143587592) is 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc5c(c4)NC(O)CO5)nc4ccnn34)(CC1)CC2.

What is the InChIKey of 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is SWVUVGFPDMCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-30-15-23(37)29-8-5-28(6-9-29,7-10-29)17-32-27(40)21-13-20(34-24-4-11-33-36(21)24)26(39)31-14-18-2-3-22-19(12-18)35-25(38)16-41-22/h2-4,11-13,25,30,35,38H,5-10,14-17H2,1H3,(H,31,39)(H,32,40).

What are the key properties of 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 561.64 g/mol, XLogP of 1.64, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-[2-(methylamino)acetyl]-1-bicyclo[2.2.2]octanyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143587592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).