2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

C20H17F2N5O — CID 157316496

IUPAC2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2
InChIInChI=1S/C20H17F2N5O/c1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10,23H2,1H3
InChIKeyRCTXANPLJLNUFU-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.79
Rot. Bonds3

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (PubChem CID 157316496) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.

Molecular Properties

Compound Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
PubChem CID157316496
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
SMILESCc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2
InChIInChI=1S/C20H17F2N5O/c1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10,23H2,1H3
InChIKeyRCTXANPLJLNUFU-UHFFFAOYSA-N
XLogP2.79
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone (CID 157316496) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone.
What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is Cc1ncc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.
What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
The InChIKey is RCTXANPLJLNUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-11-24-8-12-9-27(10-19(12)25-11)20(28)7-18-16(23)4-5-17(26-18)14-3-2-13(21)6-15(14)22/h2-6,8H,7,9-10,23H2,1H3.
What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone?
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone has a molecular weight of 381.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone is sourced from PubChem (CID 157316496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).