N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide

C17H19N7O2 — CID 118527307

IUPACN-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1cc2cn(-c3ccc(C(=O)NCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C17H19N7O2/c1-10-8-12-9-24(17(26)23-14(12)22-10)13-4-2-11(3-5-13)15(25)20-6-7-21-16(18)19/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H4,18,19,21)(H,22,23,26)
InChIKeyJZTDPEQYBHEGHR-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.03
Rot. Bonds5

About N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide

N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide (PubChem CID 118527307) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide
PubChem CID118527307
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide
SMILESCc1cc2cn(-c3ccc(C(=O)NCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C17H19N7O2/c1-10-8-12-9-24(17(26)23-14(12)22-10)13-4-2-11(3-5-13)15(25)20-6-7-21-16(18)19/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H4,18,19,21)(H,22,23,26)
InChIKeyJZTDPEQYBHEGHR-UHFFFAOYSA-N
XLogP0.03
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.03
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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Related Compounds

4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide
CID 158650740
4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
CID 66581916
2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 90210287
N-[2-(diaminomethylideneamino)ethyl]-4-methoxybenzamide;hydroiodide
CID 110918638
3-tert-butyl-N-[3-(3-methylpyrazol-1-yl)propyl]-N-piperidin-4-ylbenzenesulfonamide;4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide
CID 158547101
2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine
CID 134389822
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-(3-tert-butylphenyl)propan-1-ol
CID 161186633
2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
CID 70645845
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161246378
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
CID 90210330
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;2-[4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butyl]guanidine
CID 158672820

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide (CID 118527307) is N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide is Cc1cc2cn(-c3ccc(C(=O)NCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide?
The InChIKey is JZTDPEQYBHEGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-10-8-12-9-24(17(26)23-14(12)22-10)13-4-2-11(3-5-13)15(25)20-6-7-21-16(18)19/h2-5,8-9H,6-7H2,1H3,(H,20,25)(H4,18,19,21)(H,22,23,26).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide?
N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide has a molecular weight of 353.39 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 118527307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).