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

C15H23N7O2 — CID 70653548

IUPAC3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCCc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C15H23N7O2/c1-2-11-8-10-9-22(15(24)21-13(10)20-11)7-3-5-18-12(23)4-6-19-14(16)17/h8-9H,2-7H2,1H3,(H,18,23)(H4,16,17,19)(H,20,21,24)
InChIKeyUEUVIBMFMLHVQZ-UHFFFAOYSA-N
MW333.40 g/mol
LogP-0.54
Rot. Bonds8

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

3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (PubChem CID 70653548) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
PubChem CID70653548
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCCc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C15H23N7O2/c1-2-11-8-10-9-22(15(24)21-13(10)20-11)7-3-5-18-12(23)4-6-19-14(16)17/h8-9H,2-7H2,1H3,(H,18,23)(H4,16,17,19)(H,20,21,24)
InChIKeyUEUVIBMFMLHVQZ-UHFFFAOYSA-N
XLogP-0.54
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 5-0.54
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 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (CID 70653548) is 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is CCc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The InChIKey is UEUVIBMFMLHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-2-11-8-10-9-22(15(24)21-13(10)20-11)7-3-5-18-12(23)4-6-19-14(16)17/h8-9H,2-7H2,1H3,(H,18,23)(H4,16,17,19)(H,20,21,24).
What are the key properties of 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide has a molecular weight of 333.40 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is sourced from PubChem (CID 70653548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).