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

C17H27N7O2 — CID 70646050

IUPAC3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
SMILESCC(C)(C)c1cc2cn(CCC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H27N7O2/c1-17(2,3)12-9-11-10-24(16(26)23-14(11)22-12)8-5-13(25)20-6-4-7-21-15(18)19/h9-10H,4-8H2,1-3H3,(H,20,25)(H4,18,19,21)(H,22,23,26)
InChIKeyYYAZVVKUFVMOJF-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.19
Rot. Bonds7

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

3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide (PubChem CID 70646050) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide.

Molecular Properties

Compound Name3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
PubChem CID70646050
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
SMILESCC(C)(C)c1cc2cn(CCC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H27N7O2/c1-17(2,3)12-9-11-10-24(16(26)23-14(11)22-12)8-5-13(25)20-6-4-7-21-15(18)19/h9-10H,4-8H2,1-3H3,(H,20,25)(H4,18,19,21)(H,22,23,26)
InChIKeyYYAZVVKUFVMOJF-UHFFFAOYSA-N
XLogP0.19
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.19
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-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide?
The IUPAC name of 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide (CID 70646050) is 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide.
What is the SMILES notation for 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide?
The canonical SMILES for 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide is CC(C)(C)c1cc2cn(CCC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide?
The InChIKey is YYAZVVKUFVMOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-17(2,3)12-9-11-10-24(16(26)23-14(11)22-12)8-5-13(25)20-6-4-7-21-15(18)19/h9-10H,4-8H2,1-3H3,(H,20,25)(H4,18,19,21)(H,22,23,26).
What are the key properties of 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide?
3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide has a molecular weight of 361.45 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide is sourced from PubChem (CID 70646050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).