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

C22H16ClF5N8O — CID 54675435

IUPAC4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ncccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O/c1-20(18-30-6-2-7-31-18)13-15(29)32-17(33-16(13)34-19(20)37)14-11-4-3-10(23)9-12(11)36(35-14)8-5-21(24,25)22(26,27)28/h2-4,6-7,9H,5,8H2,1H3,(H3,29,32,33,34,37)
InChIKeyWDDFAVVMEQCHFX-UHFFFAOYSA-N
MW538.87 g/mol
LogP4.36
Rot. Bonds5

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

4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675435) has the molecular formula C22H16ClF5N8O and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID54675435
Molecular FormulaC22H16ClF5N8O
Molecular Weight538.87 g/mol
Exact Mass538.11
IUPAC Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ncccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O/c1-20(18-30-6-2-7-31-18)13-15(29)32-17(33-16(13)34-19(20)37)14-11-4-3-10(23)9-12(11)36(35-14)8-5-21(24,25)22(26,27)28/h2-4,6-7,9H,5,8H2,1H3,(H3,29,32,33,34,37)
InChIKeyWDDFAVVMEQCHFX-UHFFFAOYSA-N
XLogP4.36
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.87
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675435) is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ncccn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WDDFAVVMEQCHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N8O/c1-20(18-30-6-2-7-31-18)13-15(29)32-17(33-16(13)34-19(20)37)14-11-4-3-10(23)9-12(11)36(35-14)8-5-21(24,25)22(26,27)28/h2-4,6-7,9H,5,8H2,1H3,(H3,29,32,33,34,37).
What are the key properties of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 538.87 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-5-pyrimidin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).