(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C29H22FN7O3 — CID 129242559

IUPAC(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C29H22FN7O3/c1-29(18-11-8-16(9-12-18)10-13-21(38)39)22-24(31)33-26(34-25(22)35-28(29)40)23-19-6-4-14-32-27(19)37(36-23)15-17-5-2-3-7-20(17)30/h2-14H,15H2,1H3,(H,38,39)(H3,31,33,34,35,40)/b13-10+
InChIKeyXRZXVBZGRUMXAE-JLHYYAGUSA-N
MW535.54 g/mol
LogP4.01
Rot. Bonds6

About (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 129242559) has the molecular formula C29H22FN7O3 and a molecular weight of 535.54 g/mol. Its IUPAC name is (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID129242559
Molecular FormulaC29H22FN7O3
Molecular Weight535.54 g/mol
Exact Mass535.18
IUPAC Name(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESCC1(c2ccc(/C=C/C(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C29H22FN7O3/c1-29(18-11-8-16(9-12-18)10-13-21(38)39)22-24(31)33-26(34-25(22)35-28(29)40)23-19-6-4-14-32-27(19)37(36-23)15-17-5-2-3-7-20(17)30/h2-14H,15H2,1H3,(H,38,39)(H3,31,33,34,35,40)/b13-10+
InChIKeyXRZXVBZGRUMXAE-JLHYYAGUSA-N
XLogP4.01
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 129242559) is (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid is CC1(c2ccc(/C=C/C(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.
What is the InChIKey of (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is XRZXVBZGRUMXAE-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H22FN7O3/c1-29(18-11-8-16(9-12-18)10-13-21(38)39)22-24(31)33-26(34-25(22)35-28(29)40)23-19-6-4-14-32-27(19)37(36-23)15-17-5-2-3-7-20(17)30/h2-14H,15H2,1H3,(H,38,39)(H3,31,33,34,35,40)/b13-10+.
What are the key properties of (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 535.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129242559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).