6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C20H21N9O2S — CID 89409855

IUPAC6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCSNc1cccc(-c2cc3nccn3c(NCCNc3ccc([N+](=O)[O-])c(N)n3)n2)c1
InChIInChI=1S/C20H21N9O2S/c1-32-27-14-4-2-3-13(11-14)15-12-18-23-9-10-28(18)20(25-15)24-8-7-22-17-6-5-16(29(30)31)19(21)26-17/h2-6,9-12,27H,7-8H2,1H3,(H,24,25)(H3,21,22,26)
InChIKeyJTCXEGYVQNOQHF-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.50
Rot. Bonds9

About 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 89409855) has the molecular formula C20H21N9O2S and a molecular weight of 451.52 g/mol. Its IUPAC name is 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID89409855
Molecular FormulaC20H21N9O2S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCSNc1cccc(-c2cc3nccn3c(NCCNc3ccc([N+](=O)[O-])c(N)n3)n2)c1
InChIInChI=1S/C20H21N9O2S/c1-32-27-14-4-2-3-13(11-14)15-12-18-23-9-10-28(18)20(25-15)24-8-7-22-17-6-5-16(29(30)31)19(21)26-17/h2-6,9-12,27H,7-8H2,1H3,(H,24,25)(H3,21,22,26)
InChIKeyJTCXEGYVQNOQHF-UHFFFAOYSA-N
XLogP3.50
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 89409855) is 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is CSNc1cccc(-c2cc3nccn3c(NCCNc3ccc([N+](=O)[O-])c(N)n3)n2)c1.
What is the InChIKey of 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is JTCXEGYVQNOQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2S/c1-32-27-14-4-2-3-13(11-14)15-12-18-23-9-10-28(18)20(25-15)24-8-7-22-17-6-5-16(29(30)31)19(21)26-17/h2-6,9-12,27H,7-8H2,1H3,(H,24,25)(H3,21,22,26).
What are the key properties of 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 451.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-[3-(methylsulfanylamino)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 89409855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).