tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C24H33N9O4 — CID 140844566

About tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 140844566) has the molecular formula C24H33N9O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• PubChem CID: 140844566
• Molecular Formula: C24H33N9O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• SMILES: CCn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)nc23)c(C(N)=O)n1
• InChI: InChI=1S/C24H33N9O4/c1-5-32-13-17(19(31-32)20(25)34)28-22(35)14-12-26-33-11-10-18(30-21(14)33)27-15-8-6-7-9-16(15)29-23(36)37-24(2,3)4/h10-13,15-16H,5-9H2,1-4H3,(H2,25,34)(H,27,30)(H,28,35)(H,29,36)/t15-,16+/m0/s1
• InChIKey: ACGBAFHPDAHTRA-JKSUJKDBSA-N
• XLogP: 2.54
• TPSA: 170.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 140844566) is tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is CCn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)nc23)c(C(N)=O)n1.

What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The InChIKey is ACGBAFHPDAHTRA-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H33N9O4/c1-5-32-13-17(19(31-32)20(25)34)28-22(35)14-12-26-33-11-10-18(30-21(14)33)27-15-8-6-7-9-16(15)29-23(36)37-24(2,3)4/h10-13,15-16H,5-9H2,1-4H3,(H2,25,34)(H,27,30)(H,28,35)(H,29,36)/t15-,16+/m0/s1.

What are the key properties of tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 511.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2S)-2-[[3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140844566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).