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

C14H21N7O2 — CID 118527486

IUPAC3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H21N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-2-4-17-11(22)3-5-18-13(15)16/h7-8H,2-6H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23)
InChIKeyWCUWWBNUZRIAAL-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.80
Rot. Bonds7

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

3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (PubChem CID 118527486) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
PubChem CID118527486
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C14H21N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-2-4-17-11(22)3-5-18-13(15)16/h7-8H,2-6H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23)
InChIKeyWCUWWBNUZRIAAL-UHFFFAOYSA-N
XLogP-0.80
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 ≤ 5-0.80
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-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (CID 118527486) is 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is Cc1cc2cn(CCCNC(=O)CCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The InChIKey is WCUWWBNUZRIAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-2-4-17-11(22)3-5-18-13(15)16/h7-8H,2-6H2,1H3,(H,17,22)(H4,15,16,18)(H,19,20,23).
What are the key properties of 3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide has a molecular weight of 319.37 g/mol, XLogP of -0.80, 7 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-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is sourced from PubChem (CID 118527486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).