(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile

C9H12N4O — CID 130617210

IUPAC(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile
SMILESCOc1nccc(N)c1[C@@H](N)CC#N
InChIInChI=1S/C9H12N4O/c1-14-9-8(6(11)2-4-10)7(12)3-5-13-9/h3,5-6H,2,11H2,1H3,(H2,12,13)/t6-/m0/s1
InChIKeyNNAHLZGXHDVZLM-LURJTMIESA-N
MW192.22 g/mol
LogP0.59
Rot. Bonds3

About (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile

(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile (PubChem CID 130617210) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile
PubChem CID130617210
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile
SMILESCOc1nccc(N)c1[C@@H](N)CC#N
InChIInChI=1S/C9H12N4O/c1-14-9-8(6(11)2-4-10)7(12)3-5-13-9/h3,5-6H,2,11H2,1H3,(H2,12,13)/t6-/m0/s1
InChIKeyNNAHLZGXHDVZLM-LURJTMIESA-N
XLogP0.59
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile (CID 130617210) is (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile is COc1nccc(N)c1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile?
The InChIKey is NNAHLZGXHDVZLM-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N4O/c1-14-9-8(6(11)2-4-10)7(12)3-5-13-9/h3,5-6H,2,11H2,1H3,(H2,12,13)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile?
(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile has a molecular weight of 192.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile is sourced from PubChem (CID 130617210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).