[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

C16H15F2N3O6P2S — CID 72712789

IUPAC[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O
InChIInChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyVVDXYOLRKZUNHL-UHFFFAOYSA-N
MW477.32 g/mol
LogP3.53
Rot. Bonds6

About [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid

[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 72712789) has the molecular formula C16H15F2N3O6P2S and a molecular weight of 477.32 g/mol. Its IUPAC name is [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
PubChem CID72712789
Molecular FormulaC16H15F2N3O6P2S
Molecular Weight477.32 g/mol
Exact Mass477.01
IUPAC Name[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O
InChIInChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyVVDXYOLRKZUNHL-UHFFFAOYSA-N
XLogP3.53
TPSA152.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid (CID 72712789) is [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C4CC4(F)F)cc3)cc12)P(=O)(O)O.
What is the InChIKey of [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is VVDXYOLRKZUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27).
What are the key properties of [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid?
[[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 477.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[6-[4-(2,2-difluorocyclopropyl)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 72712789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).