(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C12H15ClFN5O — CID 58531846

IUPAC(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](N)C2
InChIInChI=1S/C12H15ClFN5O/c13-12-17-3-6(14)11(19-12)18-9-5-1-4(2-7(5)15)8(9)10(16)20/h3-5,7-9H,1-2,15H2,(H2,16,20)(H,17,18,19)/t4-,5-,7-,8+,9-/m1/s1
InChIKeyBJFBEBBCKKRZAD-WPRMSWRKSA-N
MW299.74 g/mol
LogP0.52
Rot. Bonds3

About (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58531846) has the molecular formula C12H15ClFN5O and a molecular weight of 299.74 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID58531846
Molecular FormulaC12H15ClFN5O
Molecular Weight299.74 g/mol
Exact Mass299.09
IUPAC Name(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](N)C2
InChIInChI=1S/C12H15ClFN5O/c13-12-17-3-6(14)11(19-12)18-9-5-1-4(2-7(5)15)8(9)10(16)20/h3-5,7-9H,1-2,15H2,(H2,16,20)(H,17,18,19)/t4-,5-,7-,8+,9-/m1/s1
InChIKeyBJFBEBBCKKRZAD-WPRMSWRKSA-N
XLogP0.52
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 58531846) is (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H]([C@H]1Nc1nc(Cl)ncc1F)[C@H](N)C2.
What is the InChIKey of (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BJFBEBBCKKRZAD-WPRMSWRKSA-N. The full InChI is InChI=1S/C12H15ClFN5O/c13-12-17-3-6(14)11(19-12)18-9-5-1-4(2-7(5)15)8(9)10(16)20/h3-5,7-9H,1-2,15H2,(H2,16,20)(H,17,18,19)/t4-,5-,7-,8+,9-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 299.74 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-5-amino-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58531846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).