N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide

C14H21N7O2 — CID 70653677

IUPACN-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H21N7O2/c1-2-10-6-9-7-21(14(23)20-12(9)19-10)8-11(22)17-4-3-5-18-13(15)16/h6-7H,2-5,8H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23)
InChIKeyNICRSKFFXULUNR-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.93
Rot. Bonds7

About N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide

N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 70653677) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID70653677
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H21N7O2/c1-2-10-6-9-7-21(14(23)20-12(9)19-10)8-11(22)17-4-3-5-18-13(15)16/h6-7H,2-5,8H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23)
InChIKeyNICRSKFFXULUNR-UHFFFAOYSA-N
XLogP-0.93
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide (CID 70653677) is N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide is CCc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is NICRSKFFXULUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-2-10-6-9-7-21(14(23)20-12(9)19-10)8-11(22)17-4-3-5-18-13(15)16/h6-7H,2-5,8H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 319.37 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 70653677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).