N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide

C15H19N5O4 — CID 164872344

IUPACN-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
SMILESCCn1cc(C#CCNC(=O)COCCO)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H19N5O4/c1-2-20-8-10(12-13(20)18-15(16)19-14(12)23)4-3-5-17-11(22)9-24-7-6-21/h8,21H,2,5-7,9H2,1H3,(H,17,22)(H3,16,18,19,23)
InChIKeyLVXPVZPOHFGXEW-UHFFFAOYSA-N
MW333.35 g/mol
LogP-1.20
Rot. Bonds6

About N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide

N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide (PubChem CID 164872344) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide.

Molecular Properties

Compound NameN-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
PubChem CID164872344
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC NameN-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
SMILESCCn1cc(C#CCNC(=O)COCCO)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H19N5O4/c1-2-20-8-10(12-13(20)18-15(16)19-14(12)23)4-3-5-17-11(22)9-24-7-6-21/h8,21H,2,5-7,9H2,1H3,(H,17,22)(H3,16,18,19,23)
InChIKeyLVXPVZPOHFGXEW-UHFFFAOYSA-N
XLogP-1.20
TPSA135.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The IUPAC name of N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide (CID 164872344) is N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide.
What is the SMILES notation for N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The canonical SMILES for N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide is CCn1cc(C#CCNC(=O)COCCO)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The InChIKey is LVXPVZPOHFGXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-2-20-8-10(12-13(20)18-15(16)19-14(12)23)4-3-5-17-11(22)9-24-7-6-21/h8,21H,2,5-7,9H2,1H3,(H,17,22)(H3,16,18,19,23).
What are the key properties of N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide has a molecular weight of 333.35 g/mol, XLogP of -1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide is sourced from PubChem (CID 164872344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).