methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

C27H25N5O5S — CID 59461351

About methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate

methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 59461351) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 59461351
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1
• InChI: InChI=1S/C27H25N5O5S/c1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35)/t20-/m0/s1
• InChIKey: PLOZUTMRJHGSNC-FQEVSTJZSA-N
• XLogP: 3.44
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 59461351) is methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(C)=O)c4C)n3nccc3n2)cs1.

What is the InChIKey of methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is PLOZUTMRJHGSNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-14-17(15(2)33)4-5-19-18(14)6-7-20(19)31-26(35)22-11-21(30-24-8-9-29-32(22)24)25(34)28-12-16-10-23(38-13-16)27(36)37-3/h4-5,8-11,13,20H,6-7,12H2,1-3H3,(H,28,34)(H,31,35)/t20-/m0/s1.

What are the key properties of methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate?

methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[7-[[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 59461351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).