2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

C26H27N7O2S — CID 118676876

About 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone

2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (PubChem CID 118676876) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.

Molecular Properties

• Compound Name: 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
• PubChem CID: 118676876
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone
• SMILES: CN(C)c1ccnc(-c2cnc(-n3cc(S(C)=O)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1
• InChI: InChI=1S/C26H27N7O2S/c1-31(2)19-6-7-27-22(10-19)17-11-29-26(30-12-17)33-15-24(36(3)35)21-5-4-16(8-23(21)33)25(34)32-14-18-9-20(32)13-28-18/h4-8,10-12,15,18,20,28H,9,13-14H2,1-3H3
• InChIKey: PHTPNHSRRVLQQR-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?

The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone (CID 118676876) is 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone.

What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?

The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is CN(C)c1ccnc(-c2cnc(-n3cc(S(C)=O)c4ccc(C(=O)N5CC6CC5CN6)cc43)nc2)c1.

What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?

The InChIKey is PHTPNHSRRVLQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-31(2)19-6-7-27-22(10-19)17-11-29-26(30-12-17)33-15-24(36(3)35)21-5-4-16(8-23(21)33)25(34)32-14-18-9-20(32)13-28-18/h4-8,10-12,15,18,20,28H,9,13-14H2,1-3H3.

What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone?

2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone has a molecular weight of 501.62 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl-[1-[5-[4-(dimethylamino)-2-pyridinyl]pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]methanone is sourced from PubChem (CID 118676876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).