N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide

C23H25N7O — CID 142538008

IUPACN,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide
SMILESCc1ncccc1-c1ccc2c(c1)C(=O)N(c1cccc(N(N)/C(=N\N)C(C)C)n1)C2
InChIInChI=1S/C23H25N7O/c1-14(2)22(28-24)30(25)21-8-4-7-20(27-21)29-13-17-10-9-16(12-19(17)23(29)31)18-6-5-11-26-15(18)3/h4-12,14H,13,24-25H2,1-3H3/b28-22-
InChIKeyFDACEZQALAXFLH-SLMZUGIISA-N
MW415.50 g/mol
LogP3.22
Rot. Bonds4

About N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide

N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide (PubChem CID 142538008) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide.

Molecular Properties

Compound NameN,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide
PubChem CID142538008
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC NameN,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide
SMILESCc1ncccc1-c1ccc2c(c1)C(=O)N(c1cccc(N(N)/C(=N\N)C(C)C)n1)C2
InChIInChI=1S/C23H25N7O/c1-14(2)22(28-24)30(25)21-8-4-7-20(27-21)29-13-17-10-9-16(12-19(17)23(29)31)18-6-5-11-26-15(18)3/h4-12,14H,13,24-25H2,1-3H3/b28-22-
InChIKeyFDACEZQALAXFLH-SLMZUGIISA-N
XLogP3.22
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one
CID 162038576
2-fluoro-6-methyl-10-(2-methyl-3-pyridinyl)-7H-pyrido[2,3-d][2]benzazepin-5-one
CID 142469559
4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
methyl 2-methyl-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 155490006
2-[2-isocyano-4-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
CID 157280735
2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyrazolo[1,5-a]pyridin-6-yl-3H-isoindol-1-one
CID 153305365
2-fluoro-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559614
3-(2-methyl-3-pyridinyl)benzamide
CID 90167933
methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559632
2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one
CID 167421227
6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 146559587
methyl 4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559663

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?
The IUPAC name of N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide (CID 142538008) is N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide.
What is the SMILES notation for N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?
The canonical SMILES for N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide is Cc1ncccc1-c1ccc2c(c1)C(=O)N(c1cccc(N(N)/C(=N\N)C(C)C)n1)C2.
What is the InChIKey of N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?
The InChIKey is FDACEZQALAXFLH-SLMZUGIISA-N. The full InChI is InChI=1S/C23H25N7O/c1-14(2)22(28-24)30(25)21-8-4-7-20(27-21)29-13-17-10-9-16(12-19(17)23(29)31)18-6-5-11-26-15(18)3/h4-12,14H,13,24-25H2,1-3H3/b28-22-.
What are the key properties of N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide?
N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide has a molecular weight of 415.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-methyl-N-[6-[5-(2-methyl-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]propanimidamide is sourced from PubChem (CID 142538008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).