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

C23H21F5N10O2 — CID 145337148

IUPAC4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C(O)CCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1
InChIInChI=1S/C23H21F5N10O2/c1-11(39)5-8-37-10-13(34-36-37)21(2)14-16(29)31-18(32-17(14)33-20(21)40)15-12-4-3-7-30-19(12)38(35-15)9-6-22(24,25)23(26,27)28/h3-4,7,10,39H,1,5-6,8-9H2,2H3,(H3,29,31,32,33,40)
InChIKeyQPPHJTNCQRWHEF-UHFFFAOYSA-N
MW564.48 g/mol
LogP3.37
Rot. Bonds8

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

4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145337148) has the molecular formula C23H21F5N10O2 and a molecular weight of 564.48 g/mol. Its IUPAC name is 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID145337148
Molecular FormulaC23H21F5N10O2
Molecular Weight564.48 g/mol
Exact Mass564.18
IUPAC Name4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC=C(O)CCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1
InChIInChI=1S/C23H21F5N10O2/c1-11(39)5-8-37-10-13(34-36-37)21(2)14-16(29)31-18(32-17(14)33-20(21)40)15-12-4-3-7-30-19(12)38(35-15)9-6-22(24,25)23(26,27)28/h3-4,7,10,39H,1,5-6,8-9H2,2H3,(H3,29,31,32,33,40)
InChIKeyQPPHJTNCQRWHEF-UHFFFAOYSA-N
XLogP3.37
TPSA162.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145337148) is 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is C=C(O)CCn1cc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)nn1.
What is the InChIKey of 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QPPHJTNCQRWHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N10O2/c1-11(39)5-8-37-10-13(34-36-37)21(2)14-16(29)31-18(32-17(14)33-20(21)40)15-12-4-3-7-30-19(12)38(35-15)9-6-22(24,25)23(26,27)28/h3-4,7,10,39H,1,5-6,8-9H2,2H3,(H3,29,31,32,33,40).
What are the key properties of 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 564.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[1-(3-hydroxybut-3-enyl)triazol-4-yl]-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145337148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).