[1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

C24H26N6O4S — CID 176868070

About [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate

[1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (PubChem CID 176868070) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.

Molecular Properties

• Compound Name: [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
• PubChem CID: 176868070
• Molecular Formula: C24H26N6O4S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.17
• IUPAC Name: [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
• SMILES: NC(=O)OCC1(Nc2nc(N3CC=C(c4nc5ccccc5o4)CC3)nc3c2[S@@](=O)CC3)CCC1
• InChI: InChI=1S/C24H26N6O4S/c25-22(31)33-14-24(9-3-10-24)29-20-19-17(8-13-35(19)32)27-23(28-20)30-11-6-15(7-12-30)21-26-16-4-1-2-5-18(16)34-21/h1-2,4-6H,3,7-14H2,(H2,25,31)(H,27,28,29)/t35-/m0/s1
• InChIKey: YVSYYWDENCUBFC-DHUJRADRSA-N
• XLogP: 3.01
• TPSA: 136.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate (CID 176868070) is [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate.

What is the SMILES notation for [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate?

The canonical SMILES for [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is NC(=O)OCC1(Nc2nc(N3CC=C(c4nc5ccccc5o4)CC3)nc3c2[S@@](=O)CC3)CCC1.

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

The InChIKey is YVSYYWDENCUBFC-DHUJRADRSA-N. The full InChI is InChI=1S/C24H26N6O4S/c25-22(31)33-14-24(9-3-10-24)29-20-19-17(8-13-35(19)32)27-23(28-20)30-11-6-15(7-12-30)21-26-16-4-1-2-5-18(16)34-21/h1-2,4-6H,3,7-14H2,(H2,25,31)(H,27,28,29)/t35-/m0/s1.

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

[1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate has a molecular weight of 494.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5S)-2-[4-(1,3-benzoxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate is sourced from PubChem (CID 176868070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).