(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C17H14F5N7O — CID 139537889

IUPAC(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@H]1C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C17H14F5N7O/c1-7-9-11(23)25-13(26-12(9)27-15(7)30)10-8-3-2-5-24-14(8)29(28-10)6-4-16(18,19)17(20,21)22/h2-3,5,7H,4,6H2,1H3,(H3,23,25,26,27,30)/t7-/m1/s1
InChIKeyPKJIEIBMWMSPCQ-SSDOTTSWSA-N
MW427.34 g/mol
LogP3.11
Rot. Bonds4

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

(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 139537889) has the molecular formula C17H14F5N7O and a molecular weight of 427.34 g/mol. Its IUPAC name is (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
PubChem CID139537889
Molecular FormulaC17H14F5N7O
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@H]1C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C17H14F5N7O/c1-7-9-11(23)25-13(26-12(9)27-15(7)30)10-8-3-2-5-24-14(8)29(28-10)6-4-16(18,19)17(20,21)22/h2-3,5,7H,4,6H2,1H3,(H3,23,25,26,27,30)/t7-/m1/s1
InChIKeyPKJIEIBMWMSPCQ-SSDOTTSWSA-N
XLogP3.11
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 139537889) is (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is C[C@H]1C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PKJIEIBMWMSPCQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H14F5N7O/c1-7-9-11(23)25-13(26-12(9)27-15(7)30)10-8-3-2-5-24-14(8)29(28-10)6-4-16(18,19)17(20,21)22/h2-3,5,7H,4,6H2,1H3,(H3,23,25,26,27,30)/t7-/m1/s1.
What are the key properties of (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?
(5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 427.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-amino-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 139537889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).