methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

C24H28ClN7O3S — CID 176867138

About methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (PubChem CID 176867138) has the molecular formula C24H28ClN7O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 176867138
• Molecular Formula: C24H28ClN7O3S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.17
• IUPAC Name: methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1(Nc2nc(N3CC4C=C(c5ncc(Cl)cn5)CC4C3)nc3c2S(=O)CC3)CCC1
• InChI: InChI=1S/C24H28ClN7O3S/c1-35-23(33)28-13-24(4-2-5-24)31-21-19-18(3-6-36(19)34)29-22(30-21)32-11-15-7-14(8-16(15)12-32)20-26-9-17(25)10-27-20/h7,9-10,15-16H,2-6,8,11-13H2,1H3,(H,28,33)(H,29,30,31)
• InChIKey: JPLWKLOTTMCDTH-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (CID 176867138) is methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1(Nc2nc(N3CC4C=C(c5ncc(Cl)cn5)CC4C3)nc3c2S(=O)CC3)CCC1.

What is the InChIKey of methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is JPLWKLOTTMCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3S/c1-35-23(33)28-13-24(4-2-5-24)31-21-19-18(3-6-36(19)34)29-22(30-21)32-11-15-7-14(8-16(15)12-32)20-26-9-17(25)10-27-20/h7,9-10,15-16H,2-6,8,11-13H2,1H3,(H,28,33)(H,29,30,31).

What are the key properties of methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 530.05 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[1-[[2-[5-(5-chloropyrimidin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 176867138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).