(1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol

C27H34N6O3S — CID 156549899

About (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol

(1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol (PubChem CID 156549899) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

• Compound Name: (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol
• PubChem CID: 156549899
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol
• SMILES: CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4C[C@@H]5C[C@H]4C[C@@H]5O)n3)cc12
• InChI: InChI=1S/C27H34N6O3S/c1-16(2)20-4-5-23(32-12-17(13-32)15-37(3,35)36)22-11-29-26(10-21(20)22)30-25-6-7-28-27(31-25)33-14-18-8-19(33)9-24(18)34/h4-7,10-11,16-19,24,34H,8-9,12-15H2,1-3H3,(H,28,29,30,31)/t18-,19-,24-/m0/s1
• InChIKey: RMIGTWQNFOPWTH-JXQFQVJHSA-N
• XLogP: 3.33
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The IUPAC name of (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol (CID 156549899) is (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol.

What is the SMILES notation for (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The canonical SMILES for (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4C[C@@H]5C[C@H]4C[C@@H]5O)n3)cc12.

What is the InChIKey of (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

The InChIKey is RMIGTWQNFOPWTH-JXQFQVJHSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-16(2)20-4-5-23(32-12-17(13-32)15-37(3,35)36)22-11-29-26(10-21(20)22)30-25-6-7-28-27(31-25)33-14-18-8-19(33)9-24(18)34/h4-7,10-11,16-19,24,34H,8-9,12-15H2,1-3H3,(H,28,29,30,31)/t18-,19-,24-/m0/s1.

What are the key properties of (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol?

(1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol has a molecular weight of 522.68 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 156549899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).