tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C23H28ClN7O4 — CID 137450596

About tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450596) has the molecular formula C23H28ClN7O4 and a molecular weight of 501.98 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 137450596
• Molecular Formula: C23H28ClN7O4
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.19
• IUPAC Name: tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CCn1cc(Cl)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC4)c3n2)c1=O
• InChI: InChI=1S/C23H28ClN7O4/c1-6-30-12-13(24)9-16(21(30)33)27-17-10-18(29(5)22(34)35-23(2,3)4)31-19(28-17)15(11-25-31)20(32)26-14-7-8-14/h9-12,14H,6-8H2,1-5H3,(H,26,32)(H,27,28)
• InChIKey: IKQIPOQACJGPOS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450596) is tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CCn1cc(Cl)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)NC4CC4)c3n2)c1=O.

What is the InChIKey of tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is IKQIPOQACJGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4/c1-6-30-12-13(24)9-16(21(30)33)27-17-10-18(29(5)22(34)35-23(2,3)4)31-19(28-17)15(11-25-31)20(32)26-14-7-8-14/h9-12,14H,6-8H2,1-5H3,(H,26,32)(H,27,28).

What are the key properties of tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 501.98 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).