4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H18F5N11O — CID 129242904

IUPAC4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cccc(-c3nn[nH]n3)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C24H18F5N11O/c1-22(12-5-2-4-11(10-12)17-35-38-39-36-17)14-16(30)32-19(33-18(14)34-21(22)41)15-13-6-3-8-31-20(13)40(37-15)9-7-23(25,26)24(27,28)29/h2-6,8,10H,7,9H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41)
InChIKeyRLBLXDMSCGLQQN-UHFFFAOYSA-N
MW571.47 g/mol
LogP3.50
Rot. Bonds6

About 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242904) has the molecular formula C24H18F5N11O and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242904
Molecular FormulaC24H18F5N11O
Molecular Weight571.47 g/mol
Exact Mass571.16
IUPAC Name4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cccc(-c3nn[nH]n3)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C24H18F5N11O/c1-22(12-5-2-4-11(10-12)17-35-38-39-36-17)14-16(30)32-19(33-18(14)34-21(22)41)15-13-6-3-8-31-20(13)40(37-15)9-7-23(25,26)24(27,28)29/h2-6,8,10H,7,9H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41)
InChIKeyRLBLXDMSCGLQQN-UHFFFAOYSA-N
XLogP3.50
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242904) is 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2cccc(-c3nn[nH]n3)c2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is RLBLXDMSCGLQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N11O/c1-22(12-5-2-4-11(10-12)17-35-38-39-36-17)14-16(30)32-19(33-18(14)34-21(22)41)15-13-6-3-8-31-20(13)40(37-15)9-7-23(25,26)24(27,28)29/h2-6,8,10H,7,9H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41).
What are the key properties of 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 571.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-[3-(2H-tetrazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).