N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide

C22H20F2N6O4 — CID 139269461

IUPACN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2CC(=O)Nc2cccc(-c3ccc(F)c(F)c3)n2)N(C)C1=O
InChIInChI=1S/C22H20F2N6O4/c1-12(31)9-30-21(33)19-20(28(2)22(30)34)25-11-29(19)10-18(32)27-17-5-3-4-16(26-17)13-6-7-14(23)15(24)8-13/h3-8,11,19-20H,9-10H2,1-2H3,(H,26,27,32)
InChIKeyNNRXKQVMSHGFLQ-UHFFFAOYSA-N
MW470.44 g/mol
LogP1.49
Rot. Bonds6

About N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide

N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide (PubChem CID 139269461) has the molecular formula C22H20F2N6O4 and a molecular weight of 470.44 g/mol. Its IUPAC name is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide
PubChem CID139269461
Molecular FormulaC22H20F2N6O4
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC NameN-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2CC(=O)Nc2cccc(-c3ccc(F)c(F)c3)n2)N(C)C1=O
InChIInChI=1S/C22H20F2N6O4/c1-12(31)9-30-21(33)19-20(28(2)22(30)34)25-11-29(19)10-18(32)27-17-5-3-4-16(26-17)13-6-7-14(23)15(24)8-13/h3-8,11,19-20H,9-10H2,1-2H3,(H,26,27,32)
InChIKeyNNRXKQVMSHGFLQ-UHFFFAOYSA-N
XLogP1.49
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide?
The IUPAC name of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide (CID 139269461) is N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide.
What is the SMILES notation for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide?
The canonical SMILES for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide is CC(=O)CN1C(=O)C2C(N=CN2CC(=O)Nc2cccc(-c3ccc(F)c(F)c3)n2)N(C)C1=O.
What is the InChIKey of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide?
The InChIKey is NNRXKQVMSHGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4/c1-12(31)9-30-21(33)19-20(28(2)22(30)34)25-11-29(19)10-18(32)27-17-5-3-4-16(26-17)13-6-7-14(23)15(24)8-13/h3-8,11,19-20H,9-10H2,1-2H3,(H,26,27,32).
What are the key properties of N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide?
N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide has a molecular weight of 470.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-difluorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]acetamide is sourced from PubChem (CID 139269461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).