methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H31N7O2 — CID 70970665

About methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 70970665) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 70970665
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2C2=CC3C=CNC3C=C2)n1
• InChI: InChI=1S/C24H31N7O2/c1-14(28-23(32)33-5)13-27-22-26-11-9-18(29-22)20-19(30-21(31-20)24(2,3)4)16-6-7-17-15(12-16)8-10-25-17/h6-12,14-15,17,25H,13H2,1-5H3,(H,28,32)(H,30,31)(H,26,27,29)/t14-,15?,17?/m0/s1
• InChIKey: SQKKWEKTEBIGNI-UQPPLGOBSA-N
• XLogP: 3.38
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 70970665) is methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2C2=CC3C=CNC3C=C2)n1.

What is the InChIKey of methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is SQKKWEKTEBIGNI-UQPPLGOBSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-14(28-23(32)33-5)13-27-22-26-11-9-18(29-22)20-19(30-21(31-20)24(2,3)4)16-6-7-17-15(12-16)8-10-25-17/h6-12,14-15,17,25H,13H2,1-5H3,(H,28,32)(H,30,31)(H,26,27,29)/t14-,15?,17?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 449.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[4-(3a,7a-dihydro-1H-indol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 70970665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).