2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide

C26H29N5O4 — CID 11525776

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-12-30-21-14-20(28-24(21)25(33)31(13-5-2)26(30)34)18-7-9-19(10-8-18)35-16-23(32)29-22-11-6-17(3)15-27-22/h6-11,14-15,28H,4-5,12-13,16H2,1-3H3,(H,27,29,32)
InChIKeyCCJMWBUVFYXMOJ-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.70
Rot. Bonds9

About 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide (PubChem CID 11525776) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide
PubChem CID11525776
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-12-30-21-14-20(28-24(21)25(33)31(13-5-2)26(30)34)18-7-9-19(10-8-18)35-16-23(32)29-22-11-6-17(3)15-27-22/h6-11,14-15,28H,4-5,12-13,16H2,1-3H3,(H,27,29,32)
InChIKeyCCJMWBUVFYXMOJ-UHFFFAOYSA-N
XLogP3.70
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide (CID 11525776) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide?
The InChIKey is CCJMWBUVFYXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-12-30-21-14-20(28-24(21)25(33)31(13-5-2)26(30)34)18-7-9-19(10-8-18)35-16-23(32)29-22-11-6-17(3)15-27-22/h6-11,14-15,28H,4-5,12-13,16H2,1-3H3,(H,27,29,32).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 11525776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).