N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide

C14H23N7O2 — CID 123225761

IUPACN-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC1=CC2=CN(CCC(=O)NCCCN=C(N)N)C(=O)NC2N1
InChIInChI=1S/C14H23N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-3-11(22)17-4-2-5-18-13(15)16/h7-8,12,19H,2-6H2,1H3,(H,17,22)(H,20,23)(H4,15,16,18)
InChIKeyGEQCKYUINWJGKY-UHFFFAOYSA-N
MW321.39 g/mol
LogP-1.10
Rot. Bonds7

About N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide

N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 123225761) has the molecular formula C14H23N7O2 and a molecular weight of 321.39 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID123225761
Molecular FormulaC14H23N7O2
Molecular Weight321.39 g/mol
Exact Mass321.19
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC1=CC2=CN(CCC(=O)NCCCN=C(N)N)C(=O)NC2N1
InChIInChI=1S/C14H23N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-3-11(22)17-4-2-5-18-13(15)16/h7-8,12,19H,2-6H2,1H3,(H,17,22)(H,20,23)(H4,15,16,18)
InChIKeyGEQCKYUINWJGKY-UHFFFAOYSA-N
XLogP-1.10
TPSA137.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-diethylurea
CID 60472215
3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-dimethylurea
CID 72060937
3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
CID 70646050
N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]-3-(diaminomethylideneamino)propanamide
CID 70646053
3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70646056
3-(diaminomethylideneamino)-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70653548
3-amino-N-[3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70653678
N-[3-(diaminomethylideneamino)propyl]-3-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 70653815
3-amino-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 118527353
N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 118527355
3-(diaminomethylideneamino)-N-[3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 118527486
2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine
CID 123470606

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide (CID 123225761) is N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide is CC1=CC2=CN(CCC(=O)NCCCN=C(N)N)C(=O)NC2N1.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is GEQCKYUINWJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O2/c1-9-7-10-8-21(14(23)20-12(10)19-9)6-3-11(22)17-4-2-5-18-13(15)16/h7-8,12,19H,2-6H2,1H3,(H,17,22)(H,20,23)(H4,15,16,18).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 321.39 g/mol, XLogP of -1.10, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 123225761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).