propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C38H48N6O5 — CID 167626979

About propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 167626979) has the molecular formula C38H48N6O5 and a molecular weight of 668.84 g/mol. Its IUPAC name is propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 167626979
• Molecular Formula: C38H48N6O5
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.37
• IUPAC Name: propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: COc1cc(N2CC3CC(C)(CC(=O)OC(C)(C)C)CC3C2)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C38H48N6O5/c1-22(2)48-35(46)26-18-40-36(42-34(26)27-21-43(7)30-12-10-9-11-25(27)30)41-29-13-28(39)31(14-32(29)47-8)44-19-23-15-38(6,16-24(23)20-44)17-33(45)49-37(3,4)5/h9-14,18,21-24H,15-17,19-20,39H2,1-8H3,(H,40,41,42)
• InChIKey: VNWVHYNIWSTAJV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 167626979) is propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is COc1cc(N2CC3CC(C)(CC(=O)OC(C)(C)C)CC3C2)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is VNWVHYNIWSTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O5/c1-22(2)48-35(46)26-18-40-36(42-34(26)27-21-43(7)30-12-10-9-11-25(27)30)41-29-13-28(39)31(14-32(29)47-8)44-19-23-15-38(6,16-24(23)20-44)17-33(45)49-37(3,4)5/h9-14,18,21-24H,15-17,19-20,39H2,1-8H3,(H,40,41,42).

What are the key properties of propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 668.84 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-amino-2-methoxy-4-[5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 167626979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).