6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine

C16H18N8O2 — CID 86692155

IUPAC6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine
SMILESCN(c1ccc([N+](=O)[O-])c(N)n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H18N8O2/c1-22(13-3-2-12(24(25)26)14(17)21-13)10-5-7-23(8-10)16-11-4-6-18-15(11)19-9-20-16/h2-4,6,9-10H,5,7-8H2,1H3,(H2,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyJZOMKMSKYIANGF-SNVBAGLBSA-N
MW354.37 g/mol
LogP1.56
Rot. Bonds4

About 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine

6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine (PubChem CID 86692155) has the molecular formula C16H18N8O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine
PubChem CID86692155
Molecular FormulaC16H18N8O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine
SMILESCN(c1ccc([N+](=O)[O-])c(N)n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H18N8O2/c1-22(13-3-2-12(24(25)26)14(17)21-13)10-5-7-23(8-10)16-11-4-6-18-15(11)19-9-20-16/h2-4,6,9-10H,5,7-8H2,1H3,(H2,17,21)(H,18,19,20)/t10-/m1/s1
InChIKeyJZOMKMSKYIANGF-SNVBAGLBSA-N
XLogP1.56
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine?
The IUPAC name of 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine (CID 86692155) is 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine?
The canonical SMILES for 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine is CN(c1ccc([N+](=O)[O-])c(N)n1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine?
The InChIKey is JZOMKMSKYIANGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N8O2/c1-22(13-3-2-12(24(25)26)14(17)21-13)10-5-7-23(8-10)16-11-4-6-18-15(11)19-9-20-16/h2-4,6,9-10H,5,7-8H2,1H3,(H2,17,21)(H,18,19,20)/t10-/m1/s1.
What are the key properties of 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine?
6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine has a molecular weight of 354.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-3-nitro-6-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridine-2,6-diamine is sourced from PubChem (CID 86692155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).