6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one

C27H22FN5O2 — CID 170782381

IUPAC6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=Cc1c(-c2ncc(N)cc2C)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(=O)[nH]cnc12
InChIInChI=1S/C27H22FN5O2/c1-3-20-24-26(27(34)32-15-31-24)33(25(20)23-16(2)11-18(29)13-30-23)19-9-10-22(21(28)12-19)35-14-17-7-5-4-6-8-17/h3-13,15H,1,14,29H2,2H3,(H,31,32,34)
InChIKeyPDXCPDHHJVKGSA-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.03
Rot. Bonds6

About 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one

6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 170782381) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID170782381
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=Cc1c(-c2ncc(N)cc2C)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(=O)[nH]cnc12
InChIInChI=1S/C27H22FN5O2/c1-3-20-24-26(27(34)32-15-31-24)33(25(20)23-16(2)11-18(29)13-30-23)19-9-10-22(21(28)12-19)35-14-17-7-5-4-6-8-17/h3-13,15H,1,14,29H2,2H3,(H,31,32,34)
InChIKeyPDXCPDHHJVKGSA-UHFFFAOYSA-N
XLogP5.03
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 170782381) is 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one is C=Cc1c(-c2ncc(N)cc2C)n(-c2ccc(OCc3ccccc3)c(F)c2)c2c(=O)[nH]cnc12.
What is the InChIKey of 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PDXCPDHHJVKGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-3-20-24-26(27(34)32-15-31-24)33(25(20)23-16(2)11-18(29)13-30-23)19-9-10-22(21(28)12-19)35-14-17-7-5-4-6-8-17/h3-13,15H,1,14,29H2,2H3,(H,31,32,34).
What are the key properties of 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one?
6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 467.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-3-methyl-2-pyridinyl)-7-ethenyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170782381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).