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

C26H29N5O4 — CID 11677252

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)19-5-7-20(8-6-19)35-17-23(32)28-16-18-9-11-27-12-10-18/h5-12,15,29H,3-4,13-14,16-17H2,1-2H3,(H,28,32)
InChIKeyLEZSDKDMYVEWBA-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.07
Rot. Bonds10

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

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 11677252) 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-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID11677252
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-(pyridin-4-ylmethyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)19-5-7-20(8-6-19)35-17-23(32)28-16-18-9-11-27-12-10-18/h5-12,15,29H,3-4,13-14,16-17H2,1-2H3,(H,28,32)
InChIKeyLEZSDKDMYVEWBA-UHFFFAOYSA-N
XLogP3.07
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.07
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-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide (CID 11677252) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)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-(pyridin-4-ylmethyl)acetamide?
The InChIKey is LEZSDKDMYVEWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)19-5-7-20(8-6-19)35-17-23(32)28-16-18-9-11-27-12-10-18/h5-12,15,29H,3-4,13-14,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 3.07, 10 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-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 11677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).