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

C15H19N5O3 — CID 164872339

IUPACN-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
SMILESCCn1cc(C#CCNC(=O)COCCO)c2c(N)ncnc21
InChIInChI=1S/C15H19N5O3/c1-2-20-8-11(13-14(16)18-10-19-15(13)20)4-3-5-17-12(22)9-23-7-6-21/h8,10,21H,2,5-7,9H2,1H3,(H,17,22)(H2,16,18,19)
InChIKeyCXDPITDHUYZSAN-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.49
Rot. Bonds6

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

N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide (PubChem CID 164872339) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
PubChem CID164872339
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
SMILESCCn1cc(C#CCNC(=O)COCCO)c2c(N)ncnc21
InChIInChI=1S/C15H19N5O3/c1-2-20-8-11(13-14(16)18-10-19-15(13)20)4-3-5-17-12(22)9-23-7-6-21/h8,10,21H,2,5-7,9H2,1H3,(H,17,22)(H2,16,18,19)
InChIKeyCXDPITDHUYZSAN-UHFFFAOYSA-N
XLogP-0.49
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
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-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The IUPAC name of N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide (CID 164872339) is N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide.
What is the SMILES notation for N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The canonical SMILES for N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide is CCn1cc(C#CCNC(=O)COCCO)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
The InChIKey is CXDPITDHUYZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-2-20-8-11(13-14(16)18-10-19-15(13)20)4-3-5-17-12(22)9-23-7-6-21/h8,10,21H,2,5-7,9H2,1H3,(H,17,22)(H2,16,18,19).
What are the key properties of N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide?
N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide has a molecular weight of 317.35 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide is sourced from PubChem (CID 164872339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).