5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine

C13H14ClN7O2 — CID 100650133

IUPAC5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl
InChIInChI=1S/C13H14ClN7O2/c14-11-12(15)17-7-18-13(11)20-4-3-8(6-20)19-10-2-1-9(5-16-10)21(22)23/h1-2,5,7-8H,3-4,6H2,(H,16,19)(H2,15,17,18)/t8-/m0/s1
InChIKeyOKFRZCJYPLIPDY-QMMMGPOBSA-N
MW335.76 g/mol
LogP1.71
Rot. Bonds4

About 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine

5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 100650133) has the molecular formula C13H14ClN7O2 and a molecular weight of 335.76 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID100650133
Molecular FormulaC13H14ClN7O2
Molecular Weight335.76 g/mol
Exact Mass335.09
IUPAC Name5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl
InChIInChI=1S/C13H14ClN7O2/c14-11-12(15)17-7-18-13(11)20-4-3-8(6-20)19-10-2-1-9(5-16-10)21(22)23/h1-2,5,7-8H,3-4,6H2,(H,16,19)(H2,15,17,18)/t8-/m0/s1
InChIKeyOKFRZCJYPLIPDY-QMMMGPOBSA-N
XLogP1.71
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 51.71
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'}

Analyze 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine (CID 100650133) is 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)c1Cl.
What is the InChIKey of 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is OKFRZCJYPLIPDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClN7O2/c14-11-12(15)17-7-18-13(11)20-4-3-8(6-20)19-10-2-1-9(5-16-10)21(22)23/h1-2,5,7-8H,3-4,6H2,(H,16,19)(H2,15,17,18)/t8-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine?
5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 335.76 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 100650133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).