tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate

C33H44N6O3 — CID 144940918

About tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate

tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate (PubChem CID 144940918) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate
• PubChem CID: 144940918
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate
• SMILES: C=CC(=O)N1CCC(CN(C(=O)OC(C)(C)C)C2CCC[C@@H](Nc3ncc(C)c(-c4c[nH]c5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C33H44N6O3/c1-6-29(40)38-16-14-23(15-17-38)21-39(32(41)42-33(3,4)5)25-11-9-10-24(18-25)36-31-35-19-22(2)30(37-31)27-20-34-28-13-8-7-12-26(27)28/h6-8,12-13,19-20,23-25,34H,1,9-11,14-18,21H2,2-5H3,(H,35,36,37)/t24-,25?/m1/s1
• InChIKey: GLTUUEDMNWIJIC-IKOFQBKESA-N
• XLogP: 6.32
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate (CID 144940918) is tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate is C=CC(=O)N1CCC(CN(C(=O)OC(C)(C)C)C2CCC[C@@H](Nc3ncc(C)c(-c4c[nH]c5ccccc45)n3)C2)CC1.

What is the InChIKey of tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate?

The InChIKey is GLTUUEDMNWIJIC-IKOFQBKESA-N. The full InChI is InChI=1S/C33H44N6O3/c1-6-29(40)38-16-14-23(15-17-38)21-39(32(41)42-33(3,4)5)25-11-9-10-24(18-25)36-31-35-19-22(2)30(37-31)27-20-34-28-13-8-7-12-26(27)28/h6-8,12-13,19-20,23-25,34H,1,9-11,14-18,21H2,2-5H3,(H,35,36,37)/t24-,25?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate?

tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate has a molecular weight of 572.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-N-[(1-prop-2-enoylpiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 144940918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).