N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

C29H26FN7O4 — CID 162356332

IUPACN-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCOC4)cc1F)cn2C1CCOC1
InChIInChI=1S/C29H26FN7O4/c30-22-12-17(6-7-20(22)21-13-35(19-8-10-40-14-19)27-24(21)26(31)32-16-33-27)34-28(38)25-23-15-41-11-9-36(23)37(29(25)39)18-4-2-1-3-5-18/h1-7,12-13,16,19H,8-11,14-15H2,(H,34,38)(H2,31,32,33)
InChIKeyGTOWASYLZWAVTE-UHFFFAOYSA-N
MW555.57 g/mol
LogP3.52
Rot. Bonds5

About N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 162356332) has the molecular formula C29H26FN7O4 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID162356332
Molecular FormulaC29H26FN7O4
Molecular Weight555.57 g/mol
Exact Mass555.20
IUPAC NameN-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCOC4)cc1F)cn2C1CCOC1
InChIInChI=1S/C29H26FN7O4/c30-22-12-17(6-7-20(22)21-13-35(19-8-10-40-14-19)27-24(21)26(31)32-16-33-27)34-28(38)25-23-15-41-11-9-36(23)37(29(25)39)18-4-2-1-3-5-18/h1-7,12-13,16,19H,8-11,14-15H2,(H,34,38)(H2,31,32,33)
InChIKeyGTOWASYLZWAVTE-UHFFFAOYSA-N
XLogP3.52
TPSA131.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 162356332) is N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3c4n(n(-c5ccccc5)c3=O)CCOC4)cc1F)cn2C1CCOC1.
What is the InChIKey of N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is GTOWASYLZWAVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O4/c30-22-12-17(6-7-20(22)21-13-35(19-8-10-40-14-19)27-24(21)26(31)32-16-33-27)34-28(38)25-23-15-41-11-9-36(23)37(29(25)39)18-4-2-1-3-5-18/h1-7,12-13,16,19H,8-11,14-15H2,(H,34,38)(H2,31,32,33).
What are the key properties of N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?
N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 555.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluorophenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 162356332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).