methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

C23H28ClN7O3S — CID 176867786

About methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate

methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (PubChem CID 176867786) has the molecular formula C23H28ClN7O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 176867786
• Molecular Formula: C23H28ClN7O3S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.17
• IUPAC Name: methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1(Nc2nc(N3CCC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@@](=O)CC3)CCC1
• InChI: InChI=1S/C23H28ClN7O3S/c1-34-22(32)27-14-23(7-3-8-23)30-20-18-17(6-11-35(18)33)28-21(29-20)31-9-2-4-15(5-10-31)19-25-12-16(24)13-26-19/h4,12-13H,2-3,5-11,14H2,1H3,(H,27,32)(H,28,29,30)/t35-/m0/s1
• InChIKey: PQEDHRNFHJUYDK-DHUJRADRSA-N
• XLogP: 2.96
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate (CID 176867786) is methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-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-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1(Nc2nc(N3CCC=C(c4ncc(Cl)cn4)CC3)nc3c2[S@@](=O)CC3)CCC1.

What is the InChIKey of methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is PQEDHRNFHJUYDK-DHUJRADRSA-N. The full InChI is InChI=1S/C23H28ClN7O3S/c1-34-22(32)27-14-23(7-3-8-23)30-20-18-17(6-11-35(18)33)28-21(29-20)31-9-2-4-15(5-10-31)19-25-12-16(24)13-26-19/h4,12-13H,2-3,5-11,14H2,1H3,(H,27,32)(H,28,29,30)/t35-/m0/s1.

What are the key properties of methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 518.04 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[1-[[(5S)-2-[4-(5-chloropyrimidin-2-yl)-2,3,6,7-tetrahydroazepin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 176867786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).