tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C30H41N7O5 — CID 137450955

About tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 137450955) has the molecular formula C30H41N7O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• PubChem CID: 137450955
• Molecular Formula: C30H41N7O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.32
• IUPAC Name: tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• SMILES: CC1CCCC(NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Nc4cccn(C5CCOCC5)c4=O)nc23)C1
• InChI: InChI=1S/C30H41N7O5/c1-19-8-6-9-20(16-19)32-27(38)22-18-31-37-25(35(5)29(40)42-30(2,3)4)17-24(34-26(22)37)33-23-10-7-13-36(28(23)39)21-11-14-41-15-12-21/h7,10,13,17-21H,6,8-9,11-12,14-16H2,1-5H3,(H,32,38)(H,33,34)
• InChIKey: NEKZQBFNNVLPRW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 137450955) is tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC1CCCC(NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Nc4cccn(C5CCOCC5)c4=O)nc23)C1.

What is the InChIKey of tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The InChIKey is NEKZQBFNNVLPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O5/c1-19-8-6-9-20(16-19)32-27(38)22-18-31-37-25(35(5)29(40)42-30(2,3)4)17-24(34-26(22)37)33-23-10-7-13-36(28(23)39)21-11-14-41-15-12-21/h7,10,13,17-21H,6,8-9,11-12,14-16H2,1-5H3,(H,32,38)(H,33,34).

What are the key properties of tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 579.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[(3-methylcyclohexyl)carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 137450955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).