tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate

C28H38N8O5 — CID 137449287

About tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate

tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 137449287) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate
• PubChem CID: 137449287
• Molecular Formula: C28H38N8O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.30
• IUPAC Name: tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate
• SMILES: COc1ncccc1Nc1cc(N(CCCN2CCOCC2)C(=O)OC(C)(C)C)n2ncc(C(=O)NC3CC3)c2n1
• InChI: InChI=1S/C28H38N8O5/c1-28(2,3)41-27(38)35(12-6-11-34-13-15-40-16-14-34)23-17-22(32-21-7-5-10-29-26(21)39-4)33-24-20(18-30-36(23)24)25(37)31-19-8-9-19/h5,7,10,17-19H,6,8-9,11-16H2,1-4H3,(H,31,37)(H,32,33)
• InChIKey: MSQOKVKHWDRSPI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 135.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate?

The IUPAC name of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate (CID 137449287) is tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate is COc1ncccc1Nc1cc(N(CCCN2CCOCC2)C(=O)OC(C)(C)C)n2ncc(C(=O)NC3CC3)c2n1.

What is the InChIKey of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate?

The InChIKey is MSQOKVKHWDRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-28(2,3)41-27(38)35(12-6-11-34-13-15-40-16-14-34)23-17-22(32-21-7-5-10-29-26(21)39-4)33-24-20(18-30-36(23)24)25(37)31-19-8-9-19/h5,7,10,17-19H,6,8-9,11-16H2,1-4H3,(H,31,37)(H,32,33).

What are the key properties of tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate?

tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 566.66 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 137449287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).