3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide

C39H27F2N7O5 — CID 138555394

IUPAC3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OC(F)(F)CO)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C39H27F2N7O5/c40-39(41,19-49)53-29-14-8-24(9-15-29)30-17-48(36-32(30)37(51)45-21-44-36)28-12-6-23(7-13-28)22-4-10-27(11-5-22)47-18-31(33-34(47)38(52)46-20-43-33)25-2-1-3-26(16-25)35(42)50/h1-18,20-21,49H,19H2,(H2,42,50)(H,43,46,52)(H,44,45,51)
InChIKeyNNLTYDISVCXOHY-UHFFFAOYSA-N
MW711.69 g/mol
LogP5.80
Rot. Bonds9

About 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide

3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide (PubChem CID 138555394) has the molecular formula C39H27F2N7O5 and a molecular weight of 711.69 g/mol. Its IUPAC name is 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide
PubChem CID138555394
Molecular FormulaC39H27F2N7O5
Molecular Weight711.69 g/mol
Exact Mass711.20
IUPAC Name3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide
SMILESNC(=O)c1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OC(F)(F)CO)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C39H27F2N7O5/c40-39(41,19-49)53-29-14-8-24(9-15-29)30-17-48(36-32(30)37(51)45-21-44-36)28-12-6-23(7-13-28)22-4-10-27(11-5-22)47-18-31(33-34(47)38(52)46-20-43-33)25-2-1-3-26(16-25)35(42)50/h1-18,20-21,49H,19H2,(H2,42,50)(H,43,46,52)(H,44,45,51)
InChIKeyNNLTYDISVCXOHY-UHFFFAOYSA-N
XLogP5.80
TPSA173.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.69
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide?
The IUPAC name of 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide (CID 138555394) is 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide is NC(=O)c1cccc(-c2cn(-c3ccc(-c4ccc(-n5cc(-c6ccc(OC(F)(F)CO)cc6)c6c(=O)[nH]cnc65)cc4)cc3)c3c(=O)[nH]cnc23)c1.
What is the InChIKey of 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide?
The InChIKey is NNLTYDISVCXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F2N7O5/c40-39(41,19-49)53-29-14-8-24(9-15-29)30-17-48(36-32(30)37(51)45-21-44-36)28-12-6-23(7-13-28)22-4-10-27(11-5-22)47-18-31(33-34(47)38(52)46-20-43-33)25-2-1-3-26(16-25)35(42)50/h1-18,20-21,49H,19H2,(H2,42,50)(H,43,46,52)(H,44,45,51).
What are the key properties of 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide?
3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide has a molecular weight of 711.69 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-[5-[4-(1,1-difluoro-2-hydroxyethoxy)phenyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]phenyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 138555394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).