4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H16ClF5N8OS — CID 89438346

IUPAC4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nnc(C2(C)C(=O)Nc3nc(-n4nc(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc54)nc(N)c32)s1
InChIInChI=1S/C21H16ClF5N8OS/c1-8-32-33-17(37-8)19(2)13-14(28)29-18(31-15(13)30-16(19)36)35-12-4-3-9(22)7-10(12)11(34-35)5-6-20(23,24)21(25,26)27/h3-4,7H,5-6H2,1-2H3,(H3,28,29,30,31,36)
InChIKeyIMSVNCBSKWXRRX-UHFFFAOYSA-N
MW558.92 g/mol
LogP4.60
Rot. Bonds5

About 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438346) has the molecular formula C21H16ClF5N8OS and a molecular weight of 558.92 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438346
Molecular FormulaC21H16ClF5N8OS
Molecular Weight558.92 g/mol
Exact Mass558.08
IUPAC Name4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nnc(C2(C)C(=O)Nc3nc(-n4nc(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc54)nc(N)c32)s1
InChIInChI=1S/C21H16ClF5N8OS/c1-8-32-33-17(37-8)19(2)13-14(28)29-18(31-15(13)30-16(19)36)35-12-4-3-9(22)7-10(12)11(34-35)5-6-20(23,24)21(25,26)27/h3-4,7H,5-6H2,1-2H3,(H3,28,29,30,31,36)
InChIKeyIMSVNCBSKWXRRX-UHFFFAOYSA-N
XLogP4.60
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.92
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438346) is 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nnc(C2(C)C(=O)Nc3nc(-n4nc(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc54)nc(N)c32)s1.
What is the InChIKey of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IMSVNCBSKWXRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N8OS/c1-8-32-33-17(37-8)19(2)13-14(28)29-18(31-15(13)30-16(19)36)35-12-4-3-9(22)7-10(12)11(34-35)5-6-20(23,24)21(25,26)27/h3-4,7H,5-6H2,1-2H3,(H3,28,29,30,31,36).
What are the key properties of 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 558.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-(3,3,4,4,4-pentafluorobutyl)indazol-1-yl]-5-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).