(5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate

C27H31N7O3 — CID 70869653

About (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate

(5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate (PubChem CID 70869653) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate.

Molecular Properties

• Compound Name: (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate
• PubChem CID: 70869653
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate
• SMILES: Cc1ccc(NC(=O)Oc2oc(C(C)(C)C)cc2C)cc1Nc1nccn1-c1cc(NC2CC2)ncn1
• InChI: InChI=1S/C27H31N7O3/c1-16-6-7-19(32-26(35)37-24-17(2)12-21(36-24)27(3,4)5)13-20(16)33-25-28-10-11-34(25)23-14-22(29-15-30-23)31-18-8-9-18/h6-7,10-15,18H,8-9H2,1-5H3,(H,28,33)(H,32,35)(H,29,30,31)
• InChIKey: KFGRPSCBNJNDJP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 119.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate?

The IUPAC name of (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate (CID 70869653) is (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate.

What is the SMILES notation for (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate?

The canonical SMILES for (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)Oc2oc(C(C)(C)C)cc2C)cc1Nc1nccn1-c1cc(NC2CC2)ncn1.

What is the InChIKey of (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate?

The InChIKey is KFGRPSCBNJNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-16-6-7-19(32-26(35)37-24-17(2)12-21(36-24)27(3,4)5)13-20(16)33-25-28-10-11-34(25)23-14-22(29-15-30-23)31-18-8-9-18/h6-7,10-15,18H,8-9H2,1-5H3,(H,28,33)(H,32,35)(H,29,30,31).

What are the key properties of (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate?

(5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-3-methylfuran-2-yl) N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]carbamate is sourced from PubChem (CID 70869653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).