(5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

C23H17FN6O2S — CID 135929932

About (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile

(5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (PubChem CID 135929932) has the molecular formula C23H17FN6O2S and a molecular weight of 460.49 g/mol. Its IUPAC name is (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.

Molecular Properties

• Compound Name: (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
• PubChem CID: 135929932
• Molecular Formula: C23H17FN6O2S
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.11
• IUPAC Name: (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
• SMILES: CN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c2ccccc21
• InChI: InChI=1S/C23H17FN6O2S/c1-30-16-5-3-2-4-14(16)23(21(30)32)15(10-25)18(26)27-19-17(23)20(31)29-22(28-19)33-11-12-6-8-13(24)9-7-12/h2-9H,11,26H2,1H3,(H2,27,28,29,31)/t23-/m1/s1
• InChIKey: OAEMJBUQPUEWCI-HSZRJFAPSA-N
• XLogP: 2.58
• TPSA: 127.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?

The IUPAC name of (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile (CID 135929932) is (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile.

What is the SMILES notation for (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?

The canonical SMILES for (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is CN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)c2ccccc21.

What is the InChIKey of (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?

The InChIKey is OAEMJBUQPUEWCI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17FN6O2S/c1-30-16-5-3-2-4-14(16)23(21(30)32)15(10-25)18(26)27-19-17(23)20(31)29-22(28-19)33-11-12-6-8-13(24)9-7-12/h2-9H,11,26H2,1H3,(H2,27,28,29,31)/t23-/m1/s1.

What are the key properties of (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile?

(5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-amino-2-[(4-fluorophenyl)methylsulfanyl]-1'-methyl-2',4-dioxospiro[3,8-dihydropyrido[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile is sourced from PubChem (CID 135929932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).