[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C24H29ClN6O2S — CID 176868503

About [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868503) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176868503
• Molecular Formula: C24H29ClN6O2S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.18
• IUPAC Name: [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@@]1CCCCc2nc(N3C4C=C(c5ncc(Cl)cn5)CC3CC4)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C24H29ClN6O2S/c25-16-12-26-21(27-13-16)15-10-17-5-6-18(11-15)31(17)23-28-19-4-1-2-9-34(33)20(19)22(29-23)30-24(14-32)7-3-8-24/h10,12-13,17-18,32H,1-9,11,14H2,(H,28,29,30)/t17?,18?,34-/m1/s1
• InChIKey: HXXRXGNHQHECKE-WSQISOBLSA-N
• XLogP: 3.52
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176868503) is [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CCCCc2nc(N3C4C=C(c5ncc(Cl)cn5)CC3CC4)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is HXXRXGNHQHECKE-WSQISOBLSA-N. The full InChI is InChI=1S/C24H29ClN6O2S/c25-16-12-26-21(27-13-16)15-10-17-5-6-18(11-15)31(17)23-28-19-4-1-2-9-34(33)20(19)22(29-23)30-24(14-32)7-3-8-24/h10,12-13,17-18,32H,1-9,11,14H2,(H,28,29,30)/t17?,18?,34-/m1/s1.

What are the key properties of [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 501.06 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).