Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C₂₃H₃₄N₆O₃ — CID 175853056

About Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 175853056) has the molecular formula C₂₃H₃₄N₆O₃ and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
• PubChem CID: 175853056
• Molecular Formula: C₂₃H₃₄N₆O₃
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.27
• IUPAC Name: tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
• SMILES: Cc1cnn(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cn1
• InChI: InChI=1S/C23H34N6O3/c1-14-7-9-16(10-8-14)18(28-22(31)32-23(3,4)5)21(30)27-17-12-24-20(25-13-17)19-15(2)11-26-29(19)6/h11-14,16,18H,7-10H2,1-6H3,(H,27,30)(H,28,31)/t14?,16?,18-/m0/s1
• InChIKey: FNDUCCGLLPHKND-PVARCSIZSA-N
• XLogP: 3.84
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?

The IUPAC name of Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 175853056) is tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?

The canonical SMILES for Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is Cc1cnn(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cn1.

What is the InChIKey of Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?

The InChIKey is FNDUCCGLLPHKND-PVARCSIZSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-14-7-9-16(10-8-14)18(28-22(31)32-23(3,4)5)21(30)27-17-12-24-20(25-13-17)19-15(2)11-26-29(19)6/h11-14,16,18H,7-10H2,1-6H3,(H,27,30)(H,28,31)/t14?,16?,18-/m0/s1.

What are the key properties of Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?

Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 175853056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175853056 — identifiers, structure, computed properties (public domain)

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